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

• ChemBase编号: 475522
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cn(nc1)Cc1cc(OC)ccc1)C1=CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2/c1-23-18-4-2-3-15(11-18)13-21-14-17(12-19-21)16-5-7-20(8-6-16)9-10-22/h2-5,11-12,14,22H,6-10,13H2,1H3
• InChIKey: FILJCRFRFDPARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7585618
• LogD (pH = 7.4): 0.9985302
• Log P: 1.6549798
• 摩尔折射率: 103.7412 cm^3
• 极化性: 35.146935 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.78
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6