4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 416836
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C1=CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-26-21-6-4-20(5-7-21)25-17-19(16-22-25)18-8-12-24(13-9-18)15-14-23-10-2-3-11-23/h4-8,16-17H,2-3,9-15H2,1H3
• InChIKey: XLEFRWYKMNCYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(4-methoxyphenyl)pyrazol-4-yl]-1-[2-(pyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(2-pyrrolidin-1-ylethyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8522665
• LogD (pH = 7.4): 0.44088596
• Log P: 2.7030091
• 摩尔折射率: 107.8547 cm^3
• 极化性: 41.637985 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.94
• LOG S: -3.27
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6