N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 448832
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: n1n(c(c(c1C)CCC(=O)NCCS(=O)(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O3S/c1-12-16(13(2)21(3)20-12)8-9-17(22)19-10-11-25(23,24)15-6-4-14(18)5-7-15/h4-7H,8-11H2,1-3H3,(H,19,22)
• InChIKey: KATNQUBZARRBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.3741255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1654881
• LogD (pH = 7.4): 1.1679765
• Log P: 1.1680083
• 摩尔折射率: 105.1425 cm^3
• 极化性: 36.3066 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.8
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7