1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 535967
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c12n(nc(c1)CN(CC)C)CCCN(C2)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CCC2)C(=O)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-3-24(2)14-18-13-19-15-25(11-4-12-26(19)23-18)21(28)10-9-20(27)16-5-7-17(22)8-6-16/h5-8,13H,3-4,9-12,14-15H2,1-2H3
• InChIKey: CXBQRTBSEHHORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[2-{[ethyl(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-(4-fluorophenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.997358
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4637194
• LogD (pH = 7.4): 1.1525971
• Log P: 1.4793133
• 摩尔折射率: 118.2451 cm^3
• 极化性: 40.55354 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7