5-methyl-2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 628310
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C17H24N6O/c1-13-9-14-12-21(6-4-8-22(14)18-13)17(24)16-10-15-11-20(2)5-3-7-23(15)19-16/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: IBWOMDGGHOVAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-methyl-2-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 5-methyl-2-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6027067
• LogD (pH = 7.4): -0.22449435
• Log P: -0.07307942
• 摩尔折射率: 115.6592 cm^3
• 极化性: 34.71628 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.47
• LOG S: -1.65
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 1