2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 846519
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6OS/c19-17(25)16-13-26-18(21-16)23-9-7-22(8-10-23)12-14-3-1-4-15(11-14)24-6-2-5-20-24/h1-6,11,13H,7-10,12H2,(H2,19,25)
• InChIKey: NYZJCYPOFHYFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[3-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62652105
• LogD (pH = 7.4): 2.1098967
• Log P: 2.3182342
• 摩尔折射率: 102.8991 cm^3
• 极化性: 38.763203 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5