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

• ChemBase编号: 445228
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: n1(ncc(c1)CN1CCC(c2n(cnn2)C)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H21FN6/c1-23-13-20-22-18(23)15-6-8-24(9-7-15)11-14-10-21-25(12-14)17-5-3-2-4-16(17)19/h2-5,10,12-13,15H,6-9,11H2,1H3
• InChIKey: PPBJIZPGAYKTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(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): -0.7651246
• LogD (pH = 7.4): 0.9967861
• Log P: 1.6806843
• 摩尔折射率: 97.4834 cm^3
• 极化性: 36.123604 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 1.71
• LOG S: -2.13
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4