4-cyclobutaneamido-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 582073
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1([nH]nc(c1)CNC(=O)c1ccc(NC(=O)C2CCC2)cc1)C1CC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-18(20-11-16-10-17(23-22-16)12-4-5-12)14-6-8-15(9-7-14)21-19(25)13-2-1-3-13/h6-10,12-13H,1-5,11H2,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: KSADNLOZTXYTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.348014
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2429748
• LogD (pH = 7.4): 2.2430952
• Log P: 2.243097
• 摩尔折射率: 97.0172 cm^3
• 极化性: 35.80369 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.87
• LOG S: -3.26
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6