1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 430465
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC1CC1
• InChI: InChI=1S/C23H29N5O/c1-3-24-23(29)22-19-15-27(11-10-21(19)28(25-22)12-16-8-9-16)14-17-13-26(2)20-7-5-4-6-18(17)20/h4-7,13,16H,3,8-12,14-15H2,1-2H3,(H,24,29)
• InChIKey: UEXZRWKFJIEQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1H-indol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56909317
• LogD (pH = 7.4): 2.2645125
• Log P: 2.718154
• Molar Refractivity: 127.6911 cm^3
• Polarizability: 44.86275 Å^3
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -5.76
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 5