1-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 519519
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(c(C2CN(C(=O)CCc3sccc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1C)CCc1cccs1
• InChI: InChI=1S/C22H25N3OS/c1-16-6-2-3-9-19(16)20-14-23-24-22(20)17-7-4-12-25(15-17)21(26)11-10-18-8-5-13-27-18/h2-3,5-6,8-9,13-14,17H,4,7,10-12,15H2,1H3,(H,23,24)
• InChIKey: JXNDIIRPBXMMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298158
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.228412
• LogD (pH = 7.4): 4.228477
• Log P: 4.228478
• 摩尔折射率: 111.1322 cm^3
• 极化性: 43.314247 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5