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

• ChemBase编号: 724854
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c12n(nc(c1)CNC(=O)C(OC)CC)CCCN(C2)CC(C)C
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C)OC
• InChI: InChI=1S/C17H30N4O2/c1-5-16(23-4)17(22)18-10-14-9-15-12-20(11-13(2)3)7-6-8-21(15)19-14/h9,13,16H,5-8,10-12H2,1-4H3,(H,18,22)
• InChIKey: KFWWCARAKPHJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.443319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5263265
• LogD (pH = 7.4): 0.22707188
• Log P: 1.3384937
• 摩尔折射率: 102.8885 cm^3
• 极化性: 35.533405 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7