N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 379500
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(F)cc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H25FN4O2/c22-17-7-5-15(6-8-17)11-20(27)23-13-18-12-19-14-25(9-2-10-26(19)24-18)21(28)16-3-1-4-16/h5-8,12,16H,1-4,9-11,13-14H2,(H,23,27)
• InChIKey: OZXPICASWJLFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-fluorophenyl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.377769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6052978
• LogD (pH = 7.4): 1.6053257
• Log P: 1.6053264
• 摩尔折射率: 114.8827 cm^3
• 极化性: 39.472717 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.78
• LOG S: -2.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5