2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 511175
• 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)c1ncccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C25H22N4O/c30-25(22-13-7-8-15-26-22)29-16-14-21-20(17-29)24(28-27-21)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,23H,14,16-17H2,(H,27,28)
• InChIKey: PQAXUYFGAZGNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(diphenylmethyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Log P: 3.8417616
• 摩尔折射率: 117.9813 cm^3
• 极化性: 44.413425 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
• Acid pKa: 14.055941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8416135
• LogD (pH = 7.4): 3.8417597

Provided by Chembridge

• Log P: 3.12
• LOG S: -5.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1