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

• ChemBase ID: 611789
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CC1CC1
• InChI: InChI=1S/C22H27N5O/c1-2-23-22(28)21-18-14-26(10-9-20(18)27(25-21)12-15-7-8-15)13-17-11-16-5-3-4-6-19(16)24-17/h3-6,11,15,24H,2,7-10,12-14H2,1H3,(H,23,28)
• InChIKey: YYVBIGFGSJLUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0491024
• LogD (pH = 7.4): 2.3068109
• Log P: 2.414479
• Molar Refractivity: 122.6719 cm^3
• Polarizability: 43.100777 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: 2.69
• LOG S: -5.27
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5