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

• ChemBase编号: 724148
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(14-11-21-25-10-4-8-20-18(14)25)24-9-3-5-13(12-24)17-22-15-6-1-2-7-16(15)23-17/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,22,23)
• InChIKey: BXWBAPBBZXPXLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5873159
• LogD (pH = 7.4): 1.7826506
• Log P: 1.7858976
• 摩尔折射率: 107.6388 cm^3
• 极化性: 37.61472 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.8
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2