N,2-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 433161
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc2nc([nH]c2cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)22-9-17-20-15(22)8-21(4)16(23)12-5-6-13-14(7-12)19-11(3)18-13/h5-7,9-10H,8H2,1-4H3,(H,18,19)
• InChIKey: YFWLPPVNPLBRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.202074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.115297854
• LogD (pH = 7.4): 0.39120987
• Log P: 0.39633808
• 摩尔折射率: 89.4557 cm^3
• 极化性: 33.893578 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.02
• LOG S: -2.77
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4