1-(2-methoxyethyl)-2-oxo-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 600473
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1cccc(c1)n1cccn1)C(=O)O
• InChI: InChI=1S/C21H20N4O4/c1-29-11-10-23-18-7-6-16(20(26)27)13-19(18)24(21(23)28)14-15-4-2-5-17(12-15)25-9-3-8-22-25/h2-9,12-13H,10-11,14H2,1H3,(H,26,27)
• InChIKey: LLKYOUVJKOYPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-2-oxo-3-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(2-methoxyethyl)-2-oxo-3-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2-methoxyethyl)-2-oxo-3-[3-(1H-pyrazol-1-yl)benzyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9756532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1215535
• LogD (pH = 7.4): -0.51762426
• Log P: 2.6563072
• 摩尔折射率: 107.5006 cm^3
• 极化性: 40.823193 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: 3.26
• LOG S: -4.84
• 极化表面积: 91.28 Å^2
• 可自由旋转的化学键: 7