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

• ChemBase编号: 530530
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(16-13-22-26-11-4-3-9-19(16)26)25-10-5-6-15(14-25)12-20-23-17-7-1-2-8-18(17)24-20/h1-4,7-9,11,13,15H,5-6,10,12,14H2,(H,23,24)
• InChIKey: ORUGZRSEPKGUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5116305
• LogD (pH = 7.4): 2.742722
• Log P: 2.7467558
• 摩尔折射率: 114.4952 cm^3
• 极化性: 41.036594 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.6
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3