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

• ChemBase编号: 702008
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(cn(nc1)Cc1cc(ccc1)C)C1=CCN(CC1)CC(O)CC
• Canonical SMILES: CCC(CN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)C)O
• InChI: InChI=1S/C20H27N3O/c1-3-20(24)15-22-9-7-18(8-10-22)19-12-21-23(14-19)13-17-6-4-5-16(2)11-17/h4-7,11-12,14,20,24H,3,8-10,13,15H2,1-2H3
• InChIKey: NKTZQUPCBHLQLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43443745
• LogD (pH = 7.4): 2.1939223
• Log P: 3.2651699
• 摩尔折射率: 111.262 cm^3
• 极化性: 38.095844 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.41
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6