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

• ChemBase编号: 516442
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc2nc([nH]c2cc1)CO)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H17N5O2/c1-9-5-11(20(2)19-9)7-16-15(22)10-3-4-12-13(6-10)18-14(8-21)17-12/h3-6,21H,7-8H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: GXTKCKFZZPGQMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.702121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16935681
• LogD (pH = 7.4): -0.15701054
• Log P: -0.15665849
• 摩尔折射率: 93.0715 cm^3
• 极化性: 31.70479 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.53
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4