methyl (2S,4R)-4-[4-(1H-pyrazol-1-yl)benzamido]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 462917
• 分子式: C24H23F3N4O3
• 平均质量: 472.4596296
• 单一同位素质量: 472.17222528
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(n3nccc3)cc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H23F3N4O3/c1-34-23(33)21-13-19(15-30(21)14-16-4-2-5-18(12-16)24(25,26)27)29-22(32)17-6-8-20(9-7-17)31-11-3-10-28-31/h2-12,19,21H,13-15H2,1H3,(H,29,32)/t19-,21+/m1/s1
• InChIKey: PKGOBAIFQXPRQG-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[4-(1H-pyrazol-1-yl)benzamido]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[4-(pyrazol-1-yl)benzamido]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-1-[3-(trifluoromethyl)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.460931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.446816
• LogD (pH = 7.4): 3.537101
• Log P: 3.5383823
• 摩尔折射率: 120.1658 cm^3
• 极化性: 45.321957 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6