3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase编号: 333303
• 分子式: C20H22N4O2S2
• 平均质量: 414.54428
• 单一同位素质量: 414.11841796
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(c2c(c3cc(OC)ccc3)cn[nH]2)CCC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C20H22N4O2S2/c1-26-15-7-3-5-13(9-15)16-10-21-23-18(16)14-6-4-8-24(11-14)19(25)17-12-28-20(22-17)27-2/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,21,23)
• InChIKey: QZCRAOLELDVRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 3-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.00773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5768147
• LogD (pH = 7.4): 3.576879
• Log P: 3.57688
• 摩尔折射率: 113.9265 cm^3
• 极化性: 44.213757 Å^3
• 极化表面积: 71.11 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: 2.95
• LOG S: -6.38
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3