N,5-dimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 349584
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C16H26N4O2/c1-4-8-20-13(2)14(12-17-20)16(22)18(3)10-11-19-9-6-5-7-15(19)21/h12H,4-11H2,1-3H3
• InChIKey: DQARORLNFRFSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69505644
• LogD (pH = 7.4): 0.6950999
• Log P: 0.6951005
• 摩尔折射率: 98.0421 cm^3
• 极化性: 32.419125 Å^3
• 极化表面积: 58.44 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: 0.58
• LOG S: -1.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6