3-({4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzonitrile

• ChemBase编号: 614252
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(cn(nc1)CCO)C1=CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H20N4O/c19-11-15-2-1-3-16(10-15)13-21-6-4-17(5-7-21)18-12-20-22(14-18)8-9-23/h1-4,10,12,14,23H,5-9,13H2
• InChIKey: IVOZDEHVAZWSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[1-(2-hydroxyethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)benzonitrile
• 别名: 3-{[4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55065656
• LogD (pH = 7.4): 1.165527
• Log P: 1.6687473
• 摩尔折射率: 102.9996 cm^3
• 极化性: 34.458855 Å^3
• 极化表面积: 65.08 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: 1
• Log P: 1.33
• LOG S: -1.84
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 5