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

• ChemBase编号: 443897
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C15H21N5O/c1-5-13-17-14(19-20(13)4)18-15(21)16-9-12-8-10(2)6-7-11(12)3/h6-8H,5,9H2,1-4H3,(H2,16,18,19,21)
• InChIKey: HDFXHYYINBTXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.096129
• LogD (pH = 7.4): 3.0961082
• Log P: 3.0961297
• 摩尔折射率: 96.2805 cm^3
• 极化性: 30.76736 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.06
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4