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

• ChemBase编号: 792608
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(c(cc1)C)F)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccc(c(c1)F)C)C
• InChI: InChI=1S/C21H29FN4O/c1-15(2)13-25-7-4-8-26-19(14-25)11-18(24-26)12-23-21(27)10-17-6-5-16(3)20(22)9-17/h5-6,9,11,15H,4,7-8,10,12-14H2,1-3H3,(H,23,27)
• InChIKey: VDLBKXKOXYOHMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04697109
• LogD (pH = 7.4): 1.8003697
• Log P: 2.9117918
• 摩尔折射率: 117.3967 cm^3
• 极化性: 40.32571 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6