N-cyclopropyl-3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

• ChemBase编号: 417802
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)NC1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-23(25-20-10-11-20)13-15-28-14-12-22-21(16-28)24(27-26-22)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,25,29)(H,26,27)
• InChIKey: QHQKYYDFZQDZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• 别名: 3-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.36338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6594936
• LogD (pH = 7.4): 2.432087
• Log P: 3.2276099
• 摩尔折射率: 116.2001 cm^3
• 极化性: 46.895416 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6