4-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 725843
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H21N5O/c1-14-5-4-6-17-19(14)24-20(23-17)15-8-11-25(12-9-15)21(27)16-13-22-26-10-3-2-7-18(16)26/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: NUWVUIBLTCGATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.638165
• LogD (pH = 7.4): 2.986399
• Log P: 2.9936218
• 摩尔折射率: 115.0383 cm^3
• 极化性: 40.957035 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: 2.15
• LOG S: -4.77
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2