1-(2-chloro-4,6-dimethylphenyl)-3-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 477980
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Nc1c(cc(cc1C)C)Cl)C
• Canonical SMILES: O=C(NC(c1nncn1C(C)C)C)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-9(2)22-8-18-21-15(22)12(5)19-16(23)20-14-11(4)6-10(3)7-13(14)17/h6-9,12H,1-5H3,(H2,19,20,23)
• InChIKey: LTQUSQASNZDQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,6-dimethylphenyl)-3-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(2-chloro-4,6-dimethylphenyl)-3-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(2-chloro-4,6-dimethylphenyl)-N'-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.452597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0164092
• LogD (pH = 7.4): 3.0165102
• Log P: 3.0165153
• 摩尔折射率: 95.0502 cm^3
• 极化性: 34.593147 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: 3.08
• LOG S: -4.28
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4