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

• ChemBase编号: 549430
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c([nH]nc1CNC(=O)Nc1c(cccc1CC)C)N
• Canonical SMILES: CCc1cccc(c1NC(=O)NCc1n[nH]c(n1)N)C
• InChI: InChI=1S/C13H18N6O/c1-3-9-6-4-5-8(2)11(9)17-13(20)15-7-10-16-12(14)19-18-10/h4-6H,3,7H2,1-2H3,(H2,15,17,20)(H3,14,16,18,19)
• InChIKey: FVXBLKBXQHLDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367459
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.4397588
• LogD (pH = 7.4): 2.4126167
• Log P: 2.4559586
• 摩尔折射率: 80.3363 cm^3
• 极化性: 28.391106 Å^3
• 极化表面积: 108.72 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: 4
• Log P: 1.49
• LOG S: -2.47
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 4