4-cyclobutaneamido-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 732270
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(N(C(=O)c2ccc(NC(=O)C3CCC3)cc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-12-18(13(2)23-22-12)14(3)24(4)20(26)16-8-10-17(11-9-16)21-19(25)15-6-5-7-15/h8-11,14-15H,5-7H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: MXNISZDJHUTJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylbenzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.4436245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5067675
• LogD (pH = 7.4): 2.5094426
• Log P: 2.5094771
• 摩尔折射率: 104.253 cm^3
• 极化性: 38.28636 Å^3
• 极化表面积: 78.09 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: 2.04
• LOG S: -3.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5