N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 864736
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)CN1C(=O)CCCC1)C
• Canonical SMILES: O=C(N(Cc1cc(nn1C)C)C)CN1CCCCC1=O
• InChI: InChI=1S/C14H22N4O2/c1-11-8-12(17(3)15-11)9-16(2)14(20)10-18-7-5-4-6-13(18)19/h8H,4-7,9-10H2,1-3H3
• InChIKey: FWDYHRKORMTIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.45237
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59011364
• LogD (pH = 7.4): -0.5892779
• Log P: -0.58926725
• 摩尔折射率: 87.4408 cm^3
• 极化性: 28.951065 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.38
• LOG S: -2.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4