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

• ChemBase编号: 367196
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H21N5O/c1-14-6-4-8-17-19(14)24-20(23-17)15-7-5-10-25(13-15)21(27)16-12-22-26-11-3-2-9-18(16)26/h2-4,6,8-9,11-12,15H,5,7,10,13H2,1H3,(H,23,24)
• InChIKey: HIFDRROWFADVBE-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-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.807789
• LogD (pH = 7.4): 3.1427236
• Log P: 3.1495295
• 摩尔折射率: 114.8843 cm^3
• 极化性: 40.956963 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: 2.19
• LOG S: -4.8
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2