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

• ChemBase编号: 656029
• 分子式: C20H24F2N6
• 平均质量: 386.4415664
• 单一同位素质量: 386.20305124
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(c(cc2)F)F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)F)F)Cn1cccn1
• InChI: InChI=1S/C20H24F2N6/c1-2-28-19(14-27-9-3-8-23-27)24-25-20(28)16-6-10-26(11-7-16)13-15-4-5-17(21)18(22)12-15/h3-5,8-9,12,16H,2,6-7,10-11,13-14H2,1H3
• InChIKey: SRNBVFYNCYAFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3,4-difluorobenzyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.30789673
• LogD (pH = 7.4): 1.9540375
• Log P: 2.3198752
• 摩尔折射率: 116.9297 cm^3
• 极化性: 38.755405 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: 2.3
• LOG S: -2.97
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6