3-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1-{[3-(trifluoromethoxy)phenyl]methyl}urea

• ChemBase编号: 544285
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: c1(n(ncn1)C(C)C)NC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1ncnn1C(C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C14H16F3N5O2/c1-9(2)22-12(19-8-20-22)21-13(23)18-7-10-4-3-5-11(6-10)24-14(15,16)17/h3-6,8-9H,7H2,1-2H3,(H2,18,19,20,21,23)
• InChIKey: KYSLMUJWGGPXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1-{[3-(trifluoromethoxy)phenyl]methyl}urea
• IUPAC传统名: 3-(2-isopropyl-1,2,4-triazol-3-yl)-1-{[3-(trifluoromethoxy)phenyl]methyl}urea
• 别名: N-(1-isopropyl-1H-1,2,4-triazol-5-yl)-N'-[3-(trifluoromethoxy)benzyl]urea

理论计算性质

JChem

• Acid pKa: 9.255374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4555721
• LogD (pH = 7.4): 3.4499292
• Log P: 3.4556448
• 摩尔折射率: 88.8955 cm^3
• 极化性: 29.310156 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 3.35
• LOG S: -4.57
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5