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

• ChemBase编号: 357496
• 分子式: C21H27FN6
• 平均质量: 382.4776832
• 单一同位素质量: 382.22812311
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccc(c2)C)F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(C)ccc1F)Cn1cccn1
• InChI: InChI=1S/C21H27FN6/c1-3-28-20(15-27-10-4-9-23-27)24-25-21(28)17-7-11-26(12-8-17)14-18-13-16(2)5-6-19(18)22/h4-6,9-10,13,17H,3,7-8,11-12,14-15H2,1-2H3
• InChIKey: ROEFKBZIEMQOPD-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-fluoro-5-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluoro-5-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-fluoro-5-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17739278
• LogD (pH = 7.4): 1.9466081
• Log P: 2.6905947
• 摩尔折射率: 121.7545 cm^3
• 极化性: 40.812283 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: 2.8
• LOG S: -3.37
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6