3-(1H-1,3-benzodiazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 655896
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CCn1cnc3c1cccc3)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H19N7O/c27-18(6-8-26-12-20-15-3-1-2-4-17(15)26)25-7-5-14-16(11-25)24-19(23-14)13-9-21-22-10-13/h1-4,9-10,12H,5-8,11H2,(H,21,22)(H,23,24)
• InChIKey: SDGZDMVBBHGJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(1H-benzimidazol-1-yl)propanoyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17237605
• LogD (pH = 7.4): 0.5782349
• Log P: 0.58620304
• 摩尔折射率: 111.3965 cm^3
• 极化性: 39.657146 Å^3
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.97
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4