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

• ChemBase编号: 768172
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1csc(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O2S/c1-14-22-16(13-28-14)12-19(26)24-9-3-7-18(24)20(27)23-15-5-2-6-17(11-15)25-10-4-8-21-25/h2,4-6,8,10-11,13,18H,3,7,9,12H2,1H3,(H,23,27)/t18-/m0/s1
• InChIKey: SNEZAKBKHWPWAB-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.151282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0335546
• LogD (pH = 7.4): 2.0349503
• Log P: 2.0349689
• 摩尔折射率: 108.2682 cm^3
• 极化性: 41.11729 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.15
• LOG S: -3.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5