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

• ChemBase编号: 712019
• 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)c1c(cc(cc1)F)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H25FN4O2/c1-14-10-16(22)6-7-19(14)20(27)23-12-17-11-18-13-25(8-3-9-26(18)24-17)21(28)15-4-2-5-15/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H,23,27)
• InChIKey: JLHGFLUXIOMKRG-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)-4-fluoro-2-methylbenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-fluoro-2-methylbenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-fluoro-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.898063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1385536
• LogD (pH = 7.4): 2.138582
• Log P: 2.1385825
• 摩尔折射率: 115.8725 cm^3
• 极化性: 39.1898 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4