2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 564922
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H22N4OS/c1-14-22-17(13-26-14)10-19(25)24-9-5-8-16(12-24)20-18(11-21-23-20)15-6-3-2-4-7-15/h2-4,6-7,11,13,16H,5,8-10,12H2,1H3,(H,21,23)
• InChIKey: RQMYOEUDXHJNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.236498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.523891
• LogD (pH = 7.4): 2.5252962
• Log P: 2.525314
• 摩尔折射率: 103.7232 cm^3
• 极化性: 40.57776 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4