1-[(2,6-difluorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 561209
• 分子式: C14H17F2N5O
• 平均质量: 309.3144864
• 单一同位素质量: 309.14011663
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c(F)cccc1F
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1c(F)cccc1F
• InChI: InChI=1S/C14H17F2N5O/c1-8(2)21-9(3)18-13(20-21)19-14(22)17-7-10-11(15)5-4-6-12(10)16/h4-6,8H,7H2,1-3H3,(H2,17,19,20,22)
• InChIKey: AJLLZSVCQLWCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,6-difluorobenzyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4275372
• LogD (pH = 7.4): 2.4275162
• Log P: 2.427538
• 摩尔折射率: 91.1714 cm^3
• 极化性: 28.564098 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: 2.88
• LOG S: -3.92
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4