N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclohex-3-ene-1-carboxamide

• ChemBase编号: 630330
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: n1(ncc(c1)CN(C(=O)C1CC=CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C1CCC=CC1)C
• InChI: InChI=1S/C18H20FN3O/c1-21(18(23)15-5-3-2-4-6-15)12-14-11-20-22(13-14)17-9-7-16(19)8-10-17/h2-3,7-11,13,15H,4-6,12H2,1H3
• InChIKey: ZDSZVAGUXHUIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylcyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylcyclohex-3-ene-1-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1216063
• LogD (pH = 7.4): 3.1216376
• Log P: 3.1216378
• 摩尔折射率: 89.7688 cm^3
• 极化性: 33.86203 Å^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.81