N-(3-methoxypropyl)-1-methyl-5-[4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 434568
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2CCCC2)cc1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C23H31N5O3/c1-26-20-10-14-28(16-19(20)21(25-26)22(29)24-11-5-15-31-2)23(30)17-6-8-18(9-7-17)27-12-3-4-13-27/h6-9H,3-5,10-16H2,1-2H3,(H,24,29)
• InChIKey: DQOQALGHABNNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-1-methyl-5-[4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-1-methyl-5-[4-(pyrrolidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-1-methyl-5-[4-(1-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1362202
• LogD (pH = 7.4): 1.1416817
• Log P: 1.1417518
• Molar Refractivity: 133.2249 cm^3
• Polarizability: 44.818268 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -5.96
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6