2-{4-[1-(naphthalen-1-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase编号: 563281
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)CN1CCC(=CC1)c1cnn(c1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O/c21-20(25)14-23-10-8-15(9-11-23)17-12-22-24(13-17)19-7-3-5-16-4-1-2-6-18(16)19/h1-8,12-13H,9-11,14H2,(H2,21,25)
• InChIKey: FLXJEZXPSKYXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(naphthalen-1-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide
• IUPAC传统名: 2-{4-[1-(naphthalen-1-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}acetamide
• 别名: 2-[4-[1-(1-naphthyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.852145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0264338
• LogD (pH = 7.4): 2.0414224
• Log P: 2.096756
• 摩尔折射率: 100.1884 cm^3
• 极化性: 39.706383 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4