4-cyclobutaneamido-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 343861
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(ncnc1)c1ccc(CNC(=O)c2ccc(NC(=O)C3CCC3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C21H21N5O2/c27-20(17-6-8-18(9-7-17)25-21(28)16-2-1-3-16)23-12-15-4-10-19(11-5-15)26-14-22-13-24-26/h4-11,13-14,16H,1-3,12H2,(H,23,27)(H,25,28)
• InChIKey: LDFOGQYPSPSGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.448797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6333115
• LogD (pH = 7.4): 2.6334078
• Log P: 2.6334095
• 摩尔折射率: 109.0447 cm^3
• 极化性: 40.459465 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6