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

• ChemBase编号: 769091
• 分子式: C18H14N6OS
• 平均质量: 362.40836
• 单一同位素质量: 362.0949801
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H14N6OS/c25-17(15-9-14(23-24-15)12-5-2-1-3-6-12)21-10-13-11-26-18(22-13)16-19-7-4-8-20-16/h1-9,11H,10H2,(H,21,25)(H,23,24)
• InChIKey: FGLUVNASRIIPQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.063993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5015554
• LogD (pH = 7.4): 2.492623
• Log P: 2.5016723
• 摩尔折射率: 119.7018 cm^3
• 极化性: 37.971973 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5