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

• ChemBase编号: 339958
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NC(c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C15H20ClN5O/c1-9(2)8-13-18-14(21-20-13)19-15(22)17-10(3)11-4-6-12(16)7-5-11/h4-7,9-10H,8H2,1-3H3,(H3,17,18,19,20,21,22)
• InChIKey: UJOMKZQTLAJPHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.65939
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.00613
• LogD (pH = 7.4): 2.9860182
• Log P: 3.0066962
• 摩尔折射率: 89.1921 cm^3
• 极化性: 32.901676 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.89
• LOG S: -4.87
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5