5-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 773484
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: n1(ncc(c1)CN1C(c2sc(C(=O)N)cc2)CCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H19FN4OS/c20-14-4-1-2-5-15(14)24-12-13(10-22-24)11-23-9-3-6-16(23)17-7-8-18(26-17)19(21)25/h1-2,4-5,7-8,10,12,16H,3,6,9,11H2,(H2,21,25)
• InChIKey: UGNRQIHIQQUCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3378298
• LogD (pH = 7.4): 2.930012
• Log P: 3.2291617
• 摩尔折射率: 100.755 cm^3
• 极化性: 38.178413 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5