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

• ChemBase编号: 549051
• 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)c1cc(c(cc1)OC)F)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)12-24-7-4-8-25-17(13-24)10-16(23-25)11-22-20(26)15-5-6-19(27-3)18(21)9-15/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: GYQDJARBRFIBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-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: 3-fluoro-4-methoxy-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• 别名: 3-fluoro-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.258653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60428464
• LogD (pH = 7.4): 1.1491148
• Log P: 2.2605338
• 摩尔折射率: 114.7673 cm^3
• 极化性: 39.045654 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: 2.69
• LOG S: -4.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6