1-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 744654
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nc(nn1c1ccc2c(c1)OCO2)CC(C)C)CC
• InChI: InChI=1S/C18H24N4O3/c1-5-21(6-2)18(23)17-19-16(9-12(3)4)20-22(17)13-7-8-14-15(10-13)25-11-24-14/h7-8,10,12H,5-6,9,11H2,1-4H3
• InChIKey: CDGOFFARGQVCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-5-(2-methylpropyl)-1,2,4-triazole-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-yl)-N,N-diethyl-3-isobutyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2437735
• LogD (pH = 7.4): 3.2437737
• Log P: 3.2437737
• 摩尔折射率: 95.6078 cm^3
• 极化性: 36.495586 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6