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

• ChemBase编号: 783526
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H16N6OS/c26-18(15-10-23-25-17(15)13-4-2-1-3-5-13)22-7-6-14-12-27-19(24-14)16-11-20-8-9-21-16/h1-5,8-12H,6-7H2,(H,22,26)(H,23,25)
• InChIKey: XLKKHFMKUCYXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0618048
• LogD (pH = 7.4): 2.0606334
• Log P: 2.0618482
• 摩尔折射率: 112.8987 cm^3
• 极化性: 40.47777 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6