2-(azepan-1-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 610147
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(c(cn1)C(NC(=O)CN1CCCCCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CN1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-10-6-7-11-20(16)25-18(3)19(14-22-25)17(2)23-21(26)15-24-12-8-4-5-9-13-24/h6-7,10-11,14,17H,4-5,8-9,12-13,15H2,1-3H3,(H,23,26)
• InChIKey: QENUKDBAADSDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(1-azepanyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.40244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8112123
• LogD (pH = 7.4): 2.579601
• Log P: 3.3196704
• 摩尔折射率: 107.1186 cm^3
• 极化性: 41.365738 Å^3
• 极化表面积: 50.16 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: 4.17
• LOG S: -4.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5