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

• ChemBase编号: 468128
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(C)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)14-24-9-6-10-25-20(15-24)12-19(23-25)13-22-21(26)11-18-8-5-4-7-17(18)3/h4-5,7-8,12,16H,6,9-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: RUZYCRAWFNCKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09573097
• LogD (pH = 7.4): 1.6576679
• Log P: 2.76909
• 摩尔折射率: 117.1803 cm^3
• 极化性: 40.67516 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: 2.14
• LOG S: -3.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6