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

• ChemBase编号: 697289
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(Cl)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-15(2)13-24-7-4-8-25-19(14-24)11-18(23-25)12-22-20(26)10-16-5-3-6-17(21)9-16/h3,5-6,9,11,15H,4,7-8,10,12-14H2,1-2H3,(H,22,26)
• InChIKey: IABDOULIHBLYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-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-chlorophenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(3-chlorophenyl)-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: 13.613754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0051075225
• LogD (pH = 7.4): 1.748291
• Log P: 2.859713
• 摩尔折射率: 116.9439 cm^3
• 极化性: 40.76744 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: 2.28
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6