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

• ChemBase编号: 842171
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(CC1)CCn1cccc1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)CCn1cccc1)O
• InChI: InChI=1S/C18H26N4O/c1-2-18(23)15-22-14-17(13-19-22)16-5-9-21(10-6-16)12-11-20-7-3-4-8-20/h3-5,7-8,13-14,18,23H,2,6,9-12,15H2,1H3
• InChIKey: NYSKJPSLNXNZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(4-{1-[2-(pyrrol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)butan-2-ol
• 别名: 1-(4-{1-[2-(1H-pyrrol-1-yl)ethyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8441525
• LogD (pH = 7.4): 0.8797026
• Log P: 2.1325564
• 摩尔折射率: 105.3527 cm^3
• 极化性: 35.78503 Å^3
• 极化表面积: 46.22 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.04
• 极化表面积: 46.22 Å^2
• 可自由旋转的化学键: 7