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

• ChemBase ID: 754687
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H29N5O/c1-3-24-23(29)22-19-14-27(11-10-21(19)28(26-22)12-16-8-9-16)13-18-15(2)25-20-7-5-4-6-17(18)20/h4-7,16,25H,3,8-14H2,1-2H3,(H,24,29)
• InChIKey: MNSABSHFQRKDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38858265
• LogD (pH = 7.4): 2.1258297
• Log P: 2.694039
• Molar Refractivity: 127.9441 cm^3
• Polarizability: 44.86429 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -5.35
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5