(2S)-2-amino-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-4-yl)propanamide

• ChemBase编号: 473076
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)[C@H](Cc1ncsc1)N
• Canonical SMILES: CCC(n1nc(cc1NC(=O)[C@H](Cc1cscn1)N)C)CC
• InChI: InChI=1S/C15H23N5OS/c1-4-12(5-2)20-14(6-10(3)19-20)18-15(21)13(16)7-11-8-22-9-17-11/h6,8-9,12-13H,4-5,7,16H2,1-3H3,(H,18,21)/t13-/m0/s1
• InChIKey: JYANEKRNZLXZDW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(1,3-thiazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-3-(1,3-thiazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-3-(1,3-thiazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.069276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52245563
• LogD (pH = 7.4): 1.1554776
• Log P: 1.6674821
• 摩尔折射率: 98.9878 cm^3
• 极化性: 33.664932 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.6
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7