2-(azepan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 688734
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(cn(nc1)C)CN(C(=O)CN1CCCCCC1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CN1CCCCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H30N4O/c1-15(2)11-21(13-16-10-18-19(3)12-16)17(22)14-20-8-6-4-5-7-9-20/h10,12,15H,4-9,11,13-14H2,1-3H3
• InChIKey: RBIJUIKEWOWQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-azepan-1-yl-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53249747
• LogD (pH = 7.4): 1.237827
• Log P: 2.0001335
• 摩尔折射率: 101.6915 cm^3
• 极化性: 34.83889 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.92
• LOG S: -3.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6