4-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 578380
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-13-11-20-23-18(13)14-6-8-24(9-7-14)19(25)16-10-15(21-22-16)17-5-4-12(2)26-17/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: BOIYSOVYZHHSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.666965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1632903
• LogD (pH = 7.4): 2.1414163
• Log P: 2.1637177
• 摩尔折射率: 100.8692 cm^3
• 极化性: 38.055836 Å^3
• 极化表面积: 90.81 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4