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

• ChemBase编号: 819678
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1ccc(cc1)OC)O
• InChI: InChI=1S/C20H27N3O2/c1-3-19(24)15-23-14-18(12-21-23)17-8-10-22(11-9-17)13-16-4-6-20(25-2)7-5-16/h4-8,12,14,19,24H,3,9-11,13,15H2,1-2H3
• InChIKey: SSRKEEDULMORPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13379174
• LogD (pH = 7.4): 1.8971628
• Log P: 2.5940773
• 摩尔折射率: 112.684 cm^3
• 极化性: 38.831665 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.95
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7