4-cyclobutaneamido-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 585143
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1ccc(NC(=O)C2CCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H26N4O2/c1-3-23(13-15-12-21-24(4-2)14-15)20(26)17-8-10-18(11-9-17)22-19(25)16-6-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H,22,25)
• InChIKey: YKECJICGKUZKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.455513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5991874
• LogD (pH = 7.4): 2.5992613
• Log P: 2.5992625
• 摩尔折射率: 114.8062 cm^3
• 极化性: 38.363987 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7