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

• ChemBase ID: 718404
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1C)cc(cc3C)C)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)CCC(C)C
• InChI: InChI=1S/C27H37N5O3/c1-16(2)7-11-32-22-8-10-31(15-21(22)25(30-32)26(33)28-9-12-35-6)27(34)24-19(5)20-14-17(3)13-18(4)23(20)29-24/h13-14,16,29H,7-12,15H2,1-6H3,(H,28,33)
• InChIKey: SZQSHUKMHJUAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7378955
• LogD (pH = 7.4): 3.737896
• Log P: 3.7378962
• Molar Refractivity: 150.8997 cm^3
• Polarizability: 53.039818 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.704974

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.19
• LOG S: -8.08
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6