2-(cyclohex-1-en-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 379164
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(c(cn1)C(NC(=O)CC1=CCCCC1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CC1=CCCCC1
• InChI: InChI=1S/C19H24N4O/c1-14(22-19(24)12-16-8-4-3-5-9-16)17-13-21-23(15(17)2)18-10-6-7-11-20-18/h6-8,10-11,13-14H,3-5,9,12H2,1-2H3,(H,22,24)
• InChIKey: ZQUOCRGTHRDXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.330837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8929982
• LogD (pH = 7.4): 2.8931234
• Log P: 2.893125
• 摩尔折射率: 96.6893 cm^3
• 极化性: 36.250412 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5