2-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 531681
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: n1(C(C(=O)N(Cc2nc(sc2)C(C)C)C)C)ncc(c1)Cl
• Canonical SMILES: CC(n1ncc(c1)Cl)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C14H19ClN4OS/c1-9(2)13-17-12(8-21-13)7-18(4)14(20)10(3)19-6-11(15)5-16-19/h5-6,8-10H,7H2,1-4H3
• InChIKey: JTGSCOMCXSTIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 2-(4-chloro-1H-pyrazol-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5230262
• LogD (pH = 7.4): 2.5236247
• Log P: 2.5236323
• 摩尔折射率: 94.9012 cm^3
• 极化性: 32.329212 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5