N-(1-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 411292
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ncc1)CC1=CCCN(C1)C1C=CCCC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1CC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C17H24N4O/c1-14(22)19-17-9-10-18-21(17)13-15-6-5-11-20(12-15)16-7-3-2-4-8-16/h3,6-7,9-10,16H,2,4-5,8,11-13H2,1H3,(H,19,22)
• InChIKey: UFJIPKOHICPVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}pyrazol-3-yl)acetamide
• 别名: N-{1-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.605892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4615991
• LogD (pH = 7.4): 0.20737478
• Log P: 1.6370522
• 摩尔折射率: 101.9426 cm^3
• 极化性: 33.70174 Å^3
• 极化表面积: 50.16 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: 1.56
• LOG S: -2.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4