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

• ChemBase编号: 466001
• 分子式: C26H24N4O
• 平均质量: 408.49496
• 单一同位素质量: 408.19501141
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccnc2)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N4O/c1-18-12-14-27-16-21(18)26(31)30-15-13-23-22(17-30)25(29-28-23)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,14,16,24H,13,15,17H2,1H3,(H,28,29)
• InChIKey: FKDKBDQJKLAIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methylpyridine
• IUPAC传统名: 3-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methylpyridine
• 别名: 3-(diphenylmethyl)-5-[(4-methylpyridin-3-yl)carbonyl]-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): 3.922887
• LogD (pH = 7.4): 3.968708
• Log P: 3.9693327
• 摩尔折射率: 123.3945 cm^3
• 极化性: 46.17382 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: 3.29
• LOG S: -4.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4