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

• ChemBase编号: 484227
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nnn(c1)C)NC(=O)NCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H17N5O/c1-9-4-5-11(6-10(9)2)7-14-13(19)15-12-8-18(3)17-16-12/h4-6,8H,7H2,1-3H3,(H2,14,15,19)
• InChIKey: GDSCINJKLBFCLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.916118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4938426
• LogD (pH = 7.4): 2.4937186
• Log P: 2.4938443
• 摩尔折射率: 86.7633 cm^3
• 极化性: 27.175669 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3