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

• ChemBase编号: 692032
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(c(cc1)C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)14-25-8-5-9-26-21(15-25)12-20(24-26)13-23-22(27)11-19-7-6-17(3)18(4)10-19/h6-7,10,12,16H,5,8-9,11,13-15H2,1-4H3,(H,23,27)
• InChIKey: OXRVKEBSQSYWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethylphenyl)-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: 14.472348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41769043
• LogD (pH = 7.4): 2.1710892
• Log P: 3.2825112
• 摩尔折射率: 122.2215 cm^3
• 极化性: 42.440285 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: 2.6
• LOG S: -4.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6