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

• ChemBase编号: 696792
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C14H19N5O/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13/h5-7H,8H2,1-4H3,(H2,15,17,18,20)
• InChIKey: LCZYBEFMQGTRHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3955932
• LogD (pH = 7.4): 2.3955724
• Log P: 2.395594
• 摩尔折射率: 91.6536 cm^3
• 极化性: 28.930073 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: 2.71
• LOG S: -3.5
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3