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

• ChemBase编号: 530579
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(F)cccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1F)Cn1cccn1
• InChI: InChI=1S/C20H25FN6/c1-2-27-19(15-26-11-5-10-22-26)23-24-20(27)16-8-12-25(13-9-16)14-17-6-3-4-7-18(17)21/h3-7,10-11,16H,2,8-9,12-15H2,1H3
• InChIKey: DSLZYEQBBXYTDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23866314
• LogD (pH = 7.4): 1.5191721
• Log P: 2.1771734
• 摩尔折射率: 116.7133 cm^3
• 极化性: 39.050438 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.88
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6