1-ethyl-3,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 566770
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCCC1CCCN(C1)C)C
• InChI: InChI=1S/C16H28N4O/c1-5-20-13(3)15(12(2)18-20)16(21)17-9-8-14-7-6-10-19(4)11-14/h14H,5-11H2,1-4H3,(H,17,21)
• InChIKey: FGHCYDQKLBNICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2639055
• LogD (pH = 7.4): -0.90613234
• Log P: 1.0951372
• 摩尔折射率: 98.2964 cm^3
• 极化性: 32.631897 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5