2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 691909
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1ncc[nH]1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H18N6O4/c1-11-20-22(9-16(24)21(2)8-15-18-5-6-19-15)17(25)23(11)12-3-4-13-14(7-12)27-10-26-13/h3-7H,8-10H2,1-2H3,(H,18,19)
• InChIKey: IHLIMOMESPIBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.606844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6641316
• LogD (pH = 7.4): -0.058473244
• Log P: -0.033751998
• 摩尔折射率: 93.0981 cm^3
• 极化性: 35.746803 Å^3
• 极化表面积: 103.36 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: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.17
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5