(2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 488865
• 分子式: C21H22ClN5O
• 平均质量: 395.88528
• 单一同位素质量: 395.15128803
• SMILES: n1c([nH]nc1C)CN1[C@H](C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1[nH]nc(n1)C)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN5O/c1-14-23-20(26-25-14)13-27-10-4-9-19(27)21(28)24-18-8-3-6-16(12-18)15-5-2-7-17(22)11-15/h2-3,5-8,11-12,19H,4,9-10,13H2,1H3,(H,24,28)(H,23,25,26)/t19-/m0/s1
• InChIKey: SIORFTFHRVXLOU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(3-chlorophenyl)phenyl]-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.5324135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7519617
• LogD (pH = 7.4): 3.9982426
• Log P: 4.0332
• 摩尔折射率: 113.0028 cm^3
• 极化性: 43.45709 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.33
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5