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

• ChemBase编号: 612676
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)O)CCn1nc(cc1C)C
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-10-13(2)22(19-12)7-6-20-16-11-14(17(23)24)4-5-15(16)21(18(20)25)8-9-26-3/h4-5,10-11H,6-9H2,1-3H3,(H,23,24)
• InChIKey: QMCJKBZTZICITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-[2-(3,5-dimethyl-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

• Acid pKa: 4.064597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13037868
• LogD (pH = 7.4): -1.7669963
• Log P: 1.0073167
• 摩尔折射率: 107.2599 cm^3
• 极化性: 35.977287 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 91.28 Å^2
• 可自由旋转的化学键: 7