N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 548583
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(ncn[nH]1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1ncn[nH]1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C13H14N6O/c1-7-3-4-9-11(8(7)2)18-10(17-9)5-14-13(20)12-15-6-16-19-12/h3-4,6H,5H2,1-2H3,(H,14,20)(H,17,18)(H,15,16,19)
• InChIKey: QAMBWGWYCLKQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.3367076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62913555
• LogD (pH = 7.4): 0.0506034
• Log P: 0.74065
• 摩尔折射率: 75.3043 cm^3
• 极化性: 28.381262 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.03
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3