5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 715922
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2[nH]c(=O)[nH]c2cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-19(13-6-7-16-17(10-13)22-20(27)21-16)25-9-8-15-14(11-25)18(24-23-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,23,24)(H2,21,22,27)
• InChIKey: LTFNSGBVLBTGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.498738
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2362297
• LogD (pH = 7.4): 2.2363183
• Log P: 2.2363226
• 摩尔折射率: 105.2283 cm^3
• 极化性: 38.72829 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 2