3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 639042
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)O)CCn1ncc(c1)Cl
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H17ClN4O4/c1-25-7-6-21-13-3-2-11(15(22)23)8-14(13)20(16(21)24)5-4-19-10-12(17)9-18-19/h2-3,8-10H,4-7H2,1H3,(H,22,23)
• InChIKey: FEAORLZROXGOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-[2-(4-chloropyrazol-1-yl)ethyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.9748974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14556564
• LogD (pH = 7.4): -1.49392
• Log P: 1.6796411
• 摩尔折射率: 102.3235 cm^3
• 极化性: 34.434708 Å^3

Provided by Chembridge

• 极化表面积: 91.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.09