1-(3-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 392687
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(n(nc1c1cn(nc1)Cc1ccc(cc1)OC)C)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nn(c(n1)N1CCCCC1)C
• InChI: InChI=1S/C19H24N6O/c1-23-19(24-10-4-3-5-11-24)21-18(22-23)16-12-20-25(14-16)13-15-6-8-17(26-2)9-7-15/h6-9,12,14H,3-5,10-11,13H2,1-2H3
• InChIKey: MLYPVRIDZACZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-(5-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-2-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{3-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-1,2,4-triazol-5-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5864367
• LogD (pH = 7.4): 3.5865135
• Log P: 3.5865145
• 摩尔折射率: 135.5697 cm^3
• 极化性: 38.59062 Å^3
• 极化表面积: 61.0 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: 2.28
• LOG S: -3.72
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5