(2S)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 615592
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H23FN4OS/c1-13-10-16(14(2)28-13)20-15(11-25-9-5-8-19(25)21(23)27)12-26(24-20)18-7-4-3-6-17(18)22/h3-4,6-7,10,12,19H,5,8-9,11H2,1-2H3,(H2,23,27)/t19-/m0/s1
• InChIKey: AFMMUNDFHPCDTG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.3054695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8875127
• LogD (pH = 7.4): 4.3449354
• Log P: 4.5371966
• 摩尔折射率: 110.3545 cm^3
• 极化性: 43.24206 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: 3.21
• LOG S: -4.85
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5