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

• ChemBase编号: 464817
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Nc1nn(c(n1)C)C(C)C)C
• InChI: InChI=1S/C18H22FN7O/c1-12(2)26-13(3)21-17(23-26)22-18(27)24(4)10-14-9-20-25(11-14)16-7-5-15(19)6-8-16/h5-9,11-12H,10H2,1-4H3,(H,22,23,27)
• InChIKey: RBXJPXYNPKQAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5942986
• LogD (pH = 7.4): 2.5943067
• Log P: 2.5943305
• 摩尔折射率: 114.2134 cm^3
• 极化性: 37.68927 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: 2.79
• LOG S: -4.29
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5