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

• ChemBase编号: 646091
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C15H26N4O/c1-4-13-11(2)14(18-17-13)15(20)16-8-7-12-6-5-9-19(3)10-12/h12H,4-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: BZYKQMIIMPLXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.822438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8096452
• LogD (pH = 7.4): -0.45221573
• Log P: 1.5490502
• 摩尔折射率: 82.7277 cm^3
• 极化性: 30.874668 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.11
• LOG S: -2.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5