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

• ChemBase编号: 524590
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N6O/c1-10-5-6-13-14(9-10)20-15(19-13)16(23)17-7-4-8-22-12(3)18-11(2)21-22/h5-6,9H,4,7-8H2,1-3H3,(H,17,23)(H,19,20)
• InChIKey: ZHYGJCYRXRRMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.09782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4933277
• LogD (pH = 7.4): 1.4874659
• Log P: 1.4948814
• 摩尔折射率: 99.559 cm^3
• 极化性: 33.82065 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5