1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 404417
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-14-7-10-19(25-14)17-13-18(22-21-17)20(24)23-11-3-2-5-15(23)8-9-16-6-4-12-26-16/h4,6-7,10,12-13,15H,2-3,5,8-9,11H2,1H3,(H,21,22)
• InChIKey: GEDDFCAQLWSKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.663085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0687323
• LogD (pH = 7.4): 4.0465302
• Log P: 4.0690246
• 摩尔折射率: 103.6242 cm^3
• 极化性: 39.97372 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5