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

• ChemBase编号: 729713
• 分子式: C17H19FN6
• 平均质量: 326.3713632
• 单一同位素质量: 326.16552286
• SMILES: n1(ncc(c1)CN1CC(c2nnc[nH]2)CCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H19FN6/c18-15-5-1-2-6-16(15)24-10-13(8-21-24)9-23-7-3-4-14(11-23)17-19-12-20-22-17/h1-2,5-6,8,10,12,14H,3-4,7,9,11H2,(H,19,20,22)
• InChIKey: CIIKNFOMHDESSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.794704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0473756
• LogD (pH = 7.4): 0.70683503
• Log P: 1.6129158
• 摩尔折射率: 92.4327 cm^3
• 极化性: 34.36463 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.7
• LOG S: -2.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4