2-{3-methyl-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 777113
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(nn(c1)CCO)C)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(=CC1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-15-18(14-21(19-15)11-12-22)13-20-9-7-17(8-10-20)16-5-3-2-4-6-16/h2-7,14,22H,8-13H2,1H3
• InChIKey: PZODURXCWPMAKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58417046
• LogD (pH = 7.4): 1.1858863
• Log P: 1.9440213
• 摩尔折射率: 101.8695 cm^3
• 极化性: 34.39981 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5