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

• ChemBase编号: 774301
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ncsc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C19H20N4O2S/c1-25-15-4-2-3-14(9-15)16-10-21-22-18(16)13-5-7-23(8-6-13)19(24)17-11-26-12-20-17/h2-4,9-13H,5-8H2,1H3,(H,21,22)
• InChIKey: YWDMBLCTNAANHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2227898
• LogD (pH = 7.4): 2.222855
• Log P: 2.222856
• 摩尔折射率: 101.7931 cm^3
• 极化性: 39.296234 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4