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

• ChemBase编号: 368591
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1ncn[nH]1)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)c1ncn[nH]1
• InChI: InChI=1S/C13H14N6O/c1-18(13(20)12-14-8-15-17-12)7-11-16-9-5-3-4-6-10(9)19(11)2/h3-6,8H,7H2,1-2H3,(H,14,15,17)
• InChIKey: ZCQAMRASVVHUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.184785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3974374
• LogD (pH = 7.4): -0.5367558
• Log P: 0.32168746
• 摩尔折射率: 75.0153 cm^3
• 极化性: 28.456339 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.58
• LOG S: -1.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3