4-methyl-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 749033
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5O/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/h4-6,13,15H,2-3,7-12H2,1H3,(H,23,24)
• InChIKey: SRSTZHDNZGIQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-4-yl]-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): 2.2291799
• LogD (pH = 7.4): 2.577441
• Log P: 2.5846643
• 摩尔折射率: 116.5649 cm^3
• 极化性: 40.603977 Å^3
• 极化表面积: 66.81 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: 2.12
• LOG S: -3.66
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2