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

• ChemBase编号: 588970
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4OS/c1-19(16(21)13-8-17-20(2)9-13)10-14-11-22-15(18-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
• InChIKey: WFYPFRWOZOGLDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.188485
• LogD (pH = 7.4): 2.1886048
• Log P: 2.1886063
• 摩尔折射率: 108.2336 cm^3
• 极化性: 33.06341 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: 1.6
• LOG S: -2.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4