(2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 385786
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: N1([C@H](C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CCC1)Cc1cn(nc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cnn(c1)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O/c1-26-14-16(13-24-26)15-27-10-4-9-21(27)22(28)25-20-8-3-6-18(12-20)17-5-2-7-19(23)11-17/h2-3,5-8,11-14,21H,4,9-10,15H2,1H3,(H,25,28)/t21-/m0/s1
• InChIKey: HZSIMBJOZNKEQC-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.23306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.560148
• LogD (pH = 7.4): 3.9614246
• Log P: 4.1238117
• 摩尔折射率: 125.0933 cm^3
• 极化性: 44.345573 Å^3
• 极化表面积: 50.16 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: 2.36
• LOG S: -4.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5