1-methyl-3-phenyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 651957
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H16N6OS/c1-25-16(10-15(24-25)13-6-3-2-4-7-13)18(26)22-11-14-12-27-19(23-14)17-20-8-5-9-21-17/h2-10,12H,11H2,1H3,(H,22,26)
• InChIKey: JWEJOXKRZRPSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5372448
• LogD (pH = 7.4): 2.5372589
• Log P: 2.537259
• 摩尔折射率: 134.9178 cm^3
• 极化性: 39.73624 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.55
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5