4-(4-ethyl-1H-pyrazol-5-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine

• ChemBase编号: 582198
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H21N5OS/c1-3-12-10-18-20-14(12)13-4-6-21(7-5-13)16(23)15-11(2)19-17-22(15)8-9-24-17/h8-10,13H,3-7H2,1-2H3,(H,18,20)
• InChIKey: GPRFHGVNAKWQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine
• 别名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5170555
• LogD (pH = 7.4): 1.5180129
• Log P: 1.5180252
• 摩尔折射率: 106.9229 cm^3
• 极化性: 35.102566 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3