(2S)-N-[3-(3-chlorophenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 362818
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: N1(C(=O)c2n[nH]cc2)[C@H](C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1n[nH]cc1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H19ClN4O2/c22-16-6-1-4-14(12-16)15-5-2-7-17(13-15)24-20(27)19-8-3-11-26(19)21(28)18-9-10-23-25-18/h1-2,4-7,9-10,12-13,19H,3,8,11H2,(H,23,25)(H,24,27)/t19-/m0/s1
• InChIKey: PETBYFWVOJUZDB-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.258893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7425723
• LogD (pH = 7.4): 3.7419853
• Log P: 3.7425816
• 摩尔折射率: 109.8344 cm^3
• 极化性: 42.053814 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.38
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4