5-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 401528
• 分子式: C16H18FN3O3S
• 平均质量: 351.3958232
• 单一同位素质量: 351.10529067
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C16H18FN3O3S/c1-10-14(15(20-19-10)11-2-3-11)16(21)18-8-9-24(22,23)13-6-4-12(17)5-7-13/h4-7,11H,2-3,8-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: JVJLEEFZDWAKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-methyl-2H-pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.995698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0428619
• LogD (pH = 7.4): 1.0432538
• Log P: 1.0433675
• 摩尔折射率: 88.4675 cm^3
• 极化性: 33.64686 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6