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

• ChemBase编号: 419754
• 分子式: C22H27FN6
• 平均质量: 394.4883832
• 单一同位素质量: 394.22812311
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccc(c2)F)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C22H27FN6/c1-16-3-4-19(23)13-18(16)14-27-11-7-17(8-12-27)22-26-25-21(29(22)20-5-6-20)15-28-10-2-9-24-28/h2-4,9-10,13,17,20H,5-8,11-12,14-15H2,1H3
• InChIKey: ZOWKKKGGEGYOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-fluoro-2-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.029024845
• LogD (pH = 7.4): 1.7969892
• Log P: 2.7993515
• 摩尔折射率: 124.2171 cm^3
• 极化性: 41.92723 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: 2.25
• LOG S: -2.99
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6