5-(2-carbamoylethyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 751966
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)N)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)CCC(=O)N)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31N5O3/c1-31-18-8-6-16(7-9-18)14-28-20-10-12-27(13-11-21(24)29)15-19(20)22(26-28)23(30)25-17-4-2-3-5-17/h6-9,17H,2-5,10-15H2,1H3,(H2,24,29)(H,25,30)
• InChIKey: PVINJQVXFLNUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-carbamoylethyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-carbamoylethyl)-N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(3-amino-3-oxopropyl)-N-cyclopentyl-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.584149
• LogD (pH = 7.4): 1.0342014
• Log P: 1.3634146
• Molar Refractivity: 130.4999 cm^3
• Polarizability: 45.317574 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -3.14
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 7