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

• ChemBase编号: 855810
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H20FN5O/c1-9(2)21-11(4)18-14(20-21)19-15(22)17-8-12-6-5-10(3)13(16)7-12/h5-7,9H,8H2,1-4H3,(H2,17,19,20,22)
• InChIKey: WCPUEPRLOYTWBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7982566
• LogD (pH = 7.4): 2.798236
• Log P: 2.7982574
• 摩尔折射率: 95.9962 cm^3
• 极化性: 30.553509 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: 3.24
• LOG S: -4.19
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4