3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylurea

• ChemBase编号: 509951
• 分子式: C17H20FN7O
• 平均质量: 357.3854032
• 单一同位素质量: 357.17133652
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN7O/c1-4-15-20-16(22-24(15)3)21-17(26)23(2)10-12-9-19-25(11-12)14-7-5-13(18)6-8-14/h5-9,11H,4,10H2,1-3H3,(H,21,22,26)
• InChIKey: GKJJGWJPYNMNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-methylurea
• 别名: N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.648199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5214515
• LogD (pH = 7.4): 2.5214596
• Log P: 2.5214834
• 摩尔折射率: 109.6729 cm^3
• 极化性: 35.85691 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5