methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 606600
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1c(n(nc1)C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1cnn(c1C)C)C(=O)OC
• InChI: InChI=1S/C18H22N4O4/c1-12-14(10-19-20(12)2)11-22-16-9-13(17(23)26-4)5-6-15(16)21(18(22)24)7-8-25-3/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: XRUHCROEWUDBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Log P: 1.543804
• 摩尔折射率: 107.9611 cm^3
• 极化性: 36.217617 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5435675
• LogD (pH = 7.4): 1.5438011

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0