3-(3-fluorophenyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 670045
• 分子式: C18H13FN6OS
• 平均质量: 380.3988232
• 单一同位素质量: 380.08555829
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H13FN6OS/c19-12-3-1-2-11(6-12)16-14(8-23-25-16)17(26)22-7-13-10-27-18(24-13)15-9-20-4-5-21-15/h1-6,8-10H,7H2,(H,22,26)(H,23,25)
• InChIKey: IXTTVLDIOSCTER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.659967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9674838
• LogD (pH = 7.4): 1.9651744
• Log P: 1.9675373
• 摩尔折射率: 108.4157 cm^3
• 极化性: 38.317112 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: 2.45
• LOG S: -4.07
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5