2-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 665663
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c26-11-8-17-15-25(22-21-17)19-6-9-23(10-7-19)13-16-12-20-24(14-16)18-4-2-1-3-5-18/h1-5,12,14-15,19,26H,6-11,13H2
• InChIKey: FEJCPVSZXGYTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.067267
• LogD (pH = 7.4): 0.69785404
• Log P: 1.4084626
• 摩尔折射率: 112.7369 cm^3
• 极化性: 38.91738 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.35
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6