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

• ChemBase编号: 475856
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1cccc(c1)F
• InChI: InChI=1S/C14H18FN5O/c1-9(2)20-10(3)17-13(19-20)18-14(21)16-8-11-5-4-6-12(15)7-11/h4-7,9H,8H2,1-3H3,(H2,16,18,19,21)
• InChIKey: JRNAKLMBNJOECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(3-fluorobenzyl)-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): 2.2848353
• LogD (pH = 7.4): 2.2848144
• Log P: 2.2848358
• 摩尔折射率: 90.955 cm^3
• 极化性: 28.79641 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: 2.74
• LOG S: -3.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4