6-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 378637
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c2n(nc1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H19N5O/c1-13-7-8-15-16(11-13)23-19(22-15)18-6-4-9-24(18)20(26)14-12-21-25-10-3-2-5-17(14)25/h2-3,5,7-8,10-12,18H,4,6,9H2,1H3,(H,22,23)
• InChIKey: FJLNWBYDILRCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-methyl-2-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.854015
• LogD (pH = 7.4): 3.0137122
• Log P: 3.0162482
• 摩尔折射率: 110.0273 cm^3
• 极化性: 39.109745 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2