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

• ChemBase编号: 350681
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)C1=CCN(CCC(=O)N)CC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1ncc(c1)C1=CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C19H24N4O/c1-2-15-5-3-4-6-18(15)23-14-17(13-21-23)16-7-10-22(11-8-16)12-9-19(20)24/h3-7,13-14H,2,8-12H2,1H3,(H2,20,24)
• InChIKey: LUPAKYFZFHUAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.050146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47267047
• LogD (pH = 7.4): 1.2942859
• Log P: 2.3022819
• 摩尔折射率: 98.0798 cm^3
• 极化性: 37.59704 Å^3
• 极化表面积: 64.15 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: 2.79
• LOG S: -3.95
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6