N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 745534
• 分子式: C15H18FN3O3S
• 平均质量: 339.3851232
• 单一同位素质量: 339.10529067
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O3S/c1-19-13(8-9-18-19)4-7-15(20)17-10-11-23(21,22)14-5-2-12(16)3-6-14/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,17,20)
• InChIKey: NJSVCVONUINDEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6010513
• LogD (pH = 7.4): 0.60116893
• Log P: 0.60117054
• 摩尔折射率: 95.4328 cm^3
• 极化性: 32.80312 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: 0.16
• LOG S: -3.12
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7