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

• ChemBase编号: 476950
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)CN(c1ccccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CN(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)14-25-10-7-11-26-20(15-25)12-18(23-26)13-22-21(27)16-24(3)19-8-5-4-6-9-19/h4-6,8-9,12,17H,7,10-11,13-16H2,1-3H3,(H,22,27)
• InChIKey: DPWWDRKAMXBSKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.55

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.999748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66087365
• LogD (pH = 7.4): 1.0925255
• Log P: 2.2039473
• 摩尔折射率: 121.3447 cm^3
• 极化性: 41.890594 Å^3
• 极化表面积: 53.4 Å^2