1-[(2,4-dimethoxyphenyl)methyl]-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 761057
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H19N5O3/c1-9-16-13(18-19(9)2)17-14(20)15-8-10-5-6-11(21-3)7-12(10)22-4/h5-7H,8H2,1-4H3,(H2,15,17,18,20)
• InChIKey: MOYHKSWVPHPYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0534078
• LogD (pH = 7.4): 1.053387
• Log P: 1.0534085
• 摩尔折射率: 94.4976 cm^3
• 极化性: 30.49313 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.94
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5