N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 590908
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CN1CCCCCC1=O)C
• InChI: InChI=1S/C15H24N4O2/c1-17(9-7-13-10-16-18(2)11-13)15(21)12-19-8-5-3-4-6-14(19)20/h10-11H,3-9,12H2,1-2H3
• InChIKey: VVLBPGYMXVPCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.509901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.092489295
• LogD (pH = 7.4): 0.09259002
• Log P: 0.0925913
• 摩尔折射率: 92.3278 cm^3
• 极化性: 30.864372 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5