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

• ChemBase编号: 740764
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H19N5O3/c1-4-13-16-14(18-20(13)3)17-15(21)19(2)8-10-5-6-11-12(7-10)23-9-22-11/h5-7H,4,8-9H2,1-3H3,(H,17,18,21)
• InChIKey: QUNRZDDOSVRREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9161958
• LogD (pH = 7.4): 1.9161731
• Log P: 1.9161963
• 摩尔折射率: 96.8617 cm^3
• 极化性: 31.607286 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4