2-(4-{1-[(3,5-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 368521
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cn(nc1)CCO)C1=CCN(Cc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C19H25N3O3/c1-24-18-9-15(10-19(11-18)25-2)13-21-5-3-16(4-6-21)17-12-20-22(14-17)7-8-23/h3,9-12,14,23H,4-8,13H2,1-2H3
• InChIKey: BXMYQWSNBADFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(3,5-dimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[(3,5-dimethoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)ethanol
• 别名: 2-{4-[1-(3,5-dimethoxybenzyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63248396
• LogD (pH = 7.4): 1.0567172
• Log P: 1.4973086
• 摩尔折射率: 110.2044 cm^3
• 极化性: 37.662548 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.32
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7