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

• ChemBase编号: 577530
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(cn(nc1)CCO)C1=CCN(CC1)CCn1cccc1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C16H22N4O/c21-12-11-20-14-16(13-17-20)15-3-7-19(8-4-15)10-9-18-5-1-2-6-18/h1-3,5-6,13-14,21H,4,7-12H2
• InChIKey: CFJIHOSZPCTKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[2-(pyrrol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)ethanol
• 别名: 2-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.783353
• LogD (pH = 7.4): -0.05953266
• Log P: 1.193459
• 摩尔折射率: 96.4099 cm^3
• 极化性: 32.099277 Å^3
• 极化表面积: 46.22 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: 0.98
• LOG S: -1.11
• 极化表面积: 46.22 Å^2
• 可自由旋转的化学键: 6