N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 819479
• 分子式: C17H19F4N3O
• 平均质量: 357.3458728
• 单一同位素质量: 357.14642512
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(C(F)(F)F)ccc(c1)F)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O/c1-10-14(11(2)24(3)23-10)5-7-16(25)22-9-12-8-13(18)4-6-15(12)17(19,20)21/h4,6,8H,5,7,9H2,1-3H3,(H,22,25)
• InChIKey: NWCIHKWEGJNHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.244859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.973591
• LogD (pH = 7.4): 2.976079
• Log P: 2.9761114
• 摩尔折射率: 98.1328 cm^3
• 极化性: 31.463354 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6