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

• ChemBase编号: 857782
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)F)OC)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C)F
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)12-24-7-4-8-25-17(13-24)10-16(23-25)11-22-20(26)18-9-15(21)5-6-19(18)27-3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: YQKVAZHBOMUCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-methoxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• IUPAC传统名: 5-fluoro-2-methoxy-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• 别名: 5-fluoro-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.284724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60428435
• LogD (pH = 7.4): 1.1491146
• Log P: 2.2605338
• 摩尔折射率: 114.7673 cm^3
• 极化性: 39.047867 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6