1-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 405547
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)C)sc1)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H25N5OS/c1-17-6-8-18(9-7-17)20-15-28-21(16-30-23(28)25-20)22(29)27-13-3-2-5-19(27)10-14-26-12-4-11-24-26/h4,6-9,11-12,15-16,19H,2-3,5,10,13-14H2,1H3
• InChIKey: YRJSOXUTSDZDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 6-(4-methylphenyl)-3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7556713
• LogD (pH = 7.4): 3.7573934
• Log P: 3.7574153
• 摩尔折射率: 141.7371 cm^3
• 极化性: 46.089424 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 3.99
• LOG S: -6.62
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5