1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 686396
• 分子式: C23H25FN6O
• 平均质量: 420.4826032
• 单一同位素质量: 420.20738767
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C23H25FN6O/c1-16-8-9-21(31-16)22-18(14-30(27-22)20-7-3-6-19(24)11-20)13-29-10-4-5-17(12-29)23-26-25-15-28(23)2/h3,6-9,11,14-15,17H,4-5,10,12-13H2,1-2H3
• InChIKey: QPZYGUAJJFGBKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13331561
• LogD (pH = 7.4): 1.8505964
• Log P: 3.1294754
• 摩尔折射率: 119.6342 cm^3
• 极化性: 45.70172 Å^3
• 极化表面积: 64.91 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: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -6.04
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5