3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 600137
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1cc2c(cc1C)OCO2)C
• Canonical SMILES: O=C(Nc1cc2OCOc2cc1C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H19N5O3/c1-9-6-13-14(23-8-22-13)7-12(9)18-15(21)16-4-5-20-11(3)17-10(2)19-20/h6-7H,4-5,8H2,1-3H3,(H2,16,18,21)
• InChIKey: DFSOBPKCEWHIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N'-(6-methyl-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.795455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6690658
• LogD (pH = 7.4): 1.669988
• Log P: 1.6700001
• 摩尔折射率: 96.5341 cm^3
• 极化性: 31.531347 Å^3
• 极化表面积: 90.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.8
• 极化表面积: 90.3 Å^2