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

• ChemBase编号: 699078
• 分子式: C13H16ClN5O2
• 平均质量: 309.75144
• 单一同位素质量: 309.09925246
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(c(cc1)OC)Cl)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NC(c1ncnn1C)C
• InChI: InChI=1S/C13H16ClN5O2/c1-8(12-15-7-16-19(12)2)17-13(20)18-9-4-5-11(21-3)10(14)6-9/h4-8H,1-3H3,(H2,17,18,20)
• InChIKey: XXHCHFQNJHRWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6551627
• LogD (pH = 7.4): 1.6552037
• Log P: 1.6552043
• 摩尔折射率: 92.2734 cm^3
• 极化性: 29.961575 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.67
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4