4-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 635594
• 分子式: C25H22N4O
• 平均质量: 394.46838
• 单一同位素质量: 394.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C25H22N4O/c30-25(20-11-14-26-15-12-20)29-16-13-22-21(17-29)24(28-27-22)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,14-15,23H,13,16-17H2,(H,27,28)
• InChIKey: ZWDJGPFPDWEPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 4-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(diphenylmethyl)-5-isonicotinoyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.055949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.452973
• LogD (pH = 7.4): 3.4558742
• Log P: 3.4559114
• 摩尔折射率: 118.3533 cm^3
• 极化性: 44.407707 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4