4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase ID: 471910
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c[nH]nc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c[nH]nc1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C22H26N6O/c29-22(27-9-4-5-10-27)21-19-16-26(14-18-12-23-24-13-18)11-8-20(19)28(25-21)15-17-6-2-1-3-7-17/h1-3,6-7,12-13H,4-5,8-11,14-16H2,(H,23,24)
• InChIKey: VQRDQNXUJROGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole
• Synonyms: 1-benzyl-5-(1H-pyrazol-4-ylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9443211
• LogD (pH = 7.4): 1.8728036
• Log P: 1.9164612
• Molar Refractivity: 125.755 cm^3
• Polarizability: 42.450905 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.93
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5