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

• ChemBase编号: 416249
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: c1(n(cnn1)C)C1CCN(Cc2c(n3nccc3)ccc(c2)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)c1nncn1C)n1cccn1
• InChI: InChI=1S/C18H21FN6/c1-23-13-20-22-18(23)14-5-9-24(10-6-14)12-15-11-16(19)3-4-17(15)25-8-2-7-21-25/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3
• InChIKey: RFRCQVIYYZQNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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): -1.0077281
• LogD (pH = 7.4): 0.7659357
• Log P: 1.6806843
• 摩尔折射率: 97.4834 cm^3
• 极化性: 36.116722 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: 1.36
• LOG S: -1.84
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4