4-cyclobutaneamido-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 400192
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: CC(n1nc(cc1C)C)CNC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-11-14(2)24(23-13)15(3)12-21-19(25)17-7-9-18(10-8-17)22-20(26)16-5-4-6-16/h7-11,15-16H,4-6,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: PFFIXCQFARVKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.448513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4839358
• LogD (pH = 7.4): 2.4866893
• Log P: 2.4867249
• 摩尔折射率: 114.0487 cm^3
• 极化性: 38.289803 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6