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

• ChemBase编号: 393597
• 分子式: C19H22F2N6
• 平均质量: 372.4149864
• 单一同位素质量: 372.18740117
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(c(F)ccc2)F)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccc(c1F)F)Cn1cccn1
• InChI: InChI=1S/C19H22F2N6/c1-25-17(13-27-9-3-8-22-27)23-24-19(25)14-6-10-26(11-7-14)12-15-4-2-5-16(20)18(15)21/h2-5,8-9,14H,6-7,10-13H2,1H3
• InChIKey: UWUOTFJMGPIBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[4-methyl-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): 0.11888803
• LogD (pH = 7.4): 1.6878324
• Log P: 1.9630674
• 摩尔折射率: 112.1811 cm^3
• 极化性: 36.924988 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.42
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5