4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 706091
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N6O3/c1-3-16-19-17(21-22(16)2)20-18(25)24-8-6-23(7-9-24)11-13-4-5-14-15(10-13)27-12-26-14/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21,25)
• InChIKey: OZXFYHWERJCGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0499579
• LogD (pH = 7.4): 1.7410517
• Log P: 1.7633159
• 摩尔折射率: 112.9118 cm^3
• 极化性: 37.91506 Å^3
• 极化表面积: 84.75 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4