1-(4-chloro-2-fluorophenyl)-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase编号: 655955
• 分子式: C14H17ClFN5O2
• 平均质量: 341.7684832
• 单一同位素质量: 341.10548071
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1c(cc(cc1)Cl)F)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1ccc(cc1F)Cl)C
• InChI: InChI=1S/C14H17ClFN5O2/c1-20(8-13-19-17-9-21(13)5-6-23-2)14(22)18-12-4-3-10(15)7-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,22)
• InChIKey: GWUXVWDCIWXVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methylurea
• 别名: N'-(4-chloro-2-fluorophenyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.404355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9668137
• LogD (pH = 7.4): 0.96688557
• Log P: 0.9669278
• 摩尔折射率: 87.4631 cm^3
• 极化性: 31.560774 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6