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

• ChemBase编号: 588388
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(c3nnc[nH]3)CCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)c1nnc[nH]1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23FN6/c1-13-8-14(2)26(24-13)18-6-5-17(20)9-16(18)11-25-7-3-4-15(10-25)19-21-12-22-23-19/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: YPWJNSNERJBXGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.854297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87291116
• LogD (pH = 7.4): 0.868864
• Log P: 1.9438472
• 摩尔折射率: 102.1739 cm^3
• 极化性: 37.87833 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: 2.26
• LOG S: -2.71
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4