N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 839599
• 分子式: C22H23FN4O2S
• 平均质量: 426.5070232
• 单一同位素质量: 426.15257522
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1cccc(c1)F)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H23FN4O2S/c23-17-3-1-4-18(11-17)27-15-16(14-25-27)13-24-20(28)6-8-22(9-7-21(29)26-22)12-19-5-2-10-30-19/h1-5,10-11,14-15H,6-9,12-13H2,(H,24,28)(H,26,29)
• InChIKey: WZCKKIFGKORAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.899346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.703295
• LogD (pH = 7.4): 2.703326
• Log P: 2.7033265
• 摩尔折射率: 113.6342 cm^3
• 极化性: 43.597904 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.47
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8