N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 565366
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1cn(nc1)CC)CCOC)cc2)CO
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc([nH]2)CO)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N5O3/c1-3-23-11-13(9-19-23)10-22(6-7-26-2)18(25)14-4-5-15-16(8-14)21-17(12-24)20-15/h4-5,8-9,11,24H,3,6-7,10,12H2,1-2H3,(H,20,21)
• InChIKey: VQWCJYSQMHHVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.690198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31401068
• LogD (pH = 7.4): 0.32513705
• Log P: 0.32547873
• 摩尔折射率: 109.2913 cm^3
• 极化性: 38.004894 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.41
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 8