4-chloro-N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 373364
• 分子式: C16H15ClN4OS
• 平均质量: 346.8345
• 单一同位素质量: 346.0655098
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)n(ncc1Cl)C
• Canonical SMILES: CN(C(=O)c1c(Cl)cnn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H15ClN4OS/c1-20(16(22)14-13(17)8-18-21(14)2)9-12-10-23-15(19-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
• InChIKey: PYMOOCOKSLXPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7125423
• LogD (pH = 7.4): 2.7126508
• Log P: 2.7126522
• 摩尔折射率: 112.9159 cm^3
• 极化性: 35.004147 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4