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

• ChemBase编号: 483364
• 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(cc(cc2)F)C)CC1)C)Cn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25FN6/c1-15-12-18(21)5-4-17(15)13-26-10-6-16(7-11-26)20-24-23-19(25(20)2)14-27-9-3-8-22-27/h3-5,8-9,12,16H,6-7,10-11,13-14H2,1-2H3
• InChIKey: KDZZKHUPBZFPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-2-methylphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-2-methylphenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluoro-2-methylbenzyl)-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): -0.4605331
• LogD (pH = 7.4): 1.3047222
• Log P: 2.3337867
• 摩尔折射率: 117.0059 cm^3
• 极化性: 38.975346 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: 2.27
• LOG S: -2.82
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5