(2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 463537
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nccc4)ccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1sc(nc1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O2S/c1-13-18(28-14(2)22-13)20(27)24-10-4-8-17(24)19(26)23-15-6-3-7-16(12-15)25-11-5-9-21-25/h3,5-7,9,11-12,17H,4,8,10H2,1-2H3,(H,23,26)/t17-/m0/s1
• InChIKey: NMKXTWBIEGIFPF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.144202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9326183
• LogD (pH = 7.4): 1.9327602
• Log P: 1.9327629
• 摩尔折射率: 108.9644 cm^3
• 极化性: 40.84328 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.55
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4