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

• ChemBase编号: 822449
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(cc(cc1C)C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C16H23N5O/c1-6-14-18-15(20-21(14)5)19-16(22)17-9-13-11(3)7-10(2)8-12(13)4/h7-8H,6,9H2,1-5H3,(H2,17,19,20,22)
• InChIKey: JGEZWVCYFWYEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6095505
• LogD (pH = 7.4): 3.6095295
• Log P: 3.609551
• 摩尔折射率: 101.3217 cm^3
• 极化性: 32.530045 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: 3.68
• LOG S: -4.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4