N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 454146
• Molecular Formular: C26H34N6O3
• Molecular Mass: 478.58656
• Monoisotopic Mass: 478.26923898
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H34N6O3/c1-3-30-11-6-8-19(30)16-27-25(33)24-20-17-31(12-10-23(20)32(29-24)13-14-35-2)26(34)22-15-18-7-4-5-9-21(18)28-22/h4-5,7,9,15,19,28H,3,6,8,10-14,16-17H2,1-2H3,(H,27,33)
• InChIKey: UUCWJQFGQWCBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(1H-indol-2-ylcarbonyl)-1-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.312325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3724457
• LogD (pH = 7.4): 0.3914697
• Log P: 1.4277309
• Molar Refractivity: 147.3328 cm^3
• Polarizability: 52.23143 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 2.14
• LOG S: -5.45