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

• ChemBase编号: 526014
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H21FN6/c1-12-21-18(24-22-12)14-6-8-25(9-7-14)11-15-10-20-23-17(15)13-2-4-16(19)5-3-13/h2-5,10,14H,6-9,11H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: SLUJUVKKSZHCRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.647405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.046742175
• LogD (pH = 7.4): 1.8185836
• Log P: 3.005777
• 摩尔折射率: 96.9915 cm^3
• 极化性: 36.777203 Å^3
• 极化表面积: 73.49 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: 1.49
• LOG S: -1.95
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4