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

• ChemBase编号: 633591
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-14-6-7-18(26-14)16-13-17(22-21-16)19(25)24-11-3-2-5-15(24)8-12-23-10-4-9-20-23/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3,(H,21,22)
• InChIKey: UKRDRLMKKHKYPM-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-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.663046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9875524
• LogD (pH = 7.4): 1.9654828
• Log P: 1.9879808
• 摩尔折射率: 110.4695 cm^3
• 极化性: 38.13447 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.82
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5