3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 519629
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCc1scnc1C
• InChI: InChI=1S/C17H24N4OS/c1-14-16(23-13-18-14)3-4-17(22)20-10-5-15(6-11-20)7-12-21-9-2-8-19-21/h2,8-9,13,15H,3-7,10-12H2,1H3
• InChIKey: GYHWCIACNQJXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6830633
• LogD (pH = 7.4): 1.683527
• Log P: 1.6835328
• 摩尔折射率: 103.2406 cm^3
• 极化性: 35.094345 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6