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

• ChemBase ID: 607612
• Molecular Formular: C26H36N6O2
• Molecular Mass: 464.60304
• Monoisotopic Mass: 464.28997442
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H36N6O2/c1-3-31-11-6-7-20(31)16-28-26(33)25-22-18-30(12-10-24(22)32(29-25)13-14-34-2)17-19-15-27-23-9-5-4-8-21(19)23/h4-5,8-9,15,20,27H,3,6-7,10-14,16-18H2,1-2H3,(H,28,33)
• InChIKey: BHNGUZBFJLEQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7097695
• LogD (pH = 7.4): 0.7091435
• Log P: 2.151134
• Molar Refractivity: 147.1262 cm^3
• Polarizability: 52.680874 Å^3
• Polar Surface Area: 78.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.68
• LOG S: -4.17
• Polar Surface Area: 78.42 Å^2
• Rotatable Bonds: 7