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

• ChemBase编号: 836440
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(CC1)CCN1CCCCCC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)CCN1CCCCCC1)O
• InChI: InChI=1S/C20H34N4O/c1-2-20(25)17-24-16-19(15-21-24)18-7-11-23(12-8-18)14-13-22-9-5-3-4-6-10-22/h7,15-16,20,25H,2-6,8-14,17H2,1H3
• InChIKey: NQPPUQLKSFJKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(azepan-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-(azepan-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)butan-2-ol
• 别名: 1-{4-[1-(2-azepan-1-ylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.739242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2435081
• LogD (pH = 7.4): -0.2137611
• Log P: 2.3408546
• 摩尔折射率: 116.3703 cm^3
• 极化性: 40.416267 Å^3
• 极化表面积: 44.53 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: 2.02
• LOG S: -2.44
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7