4-[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 561934
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nn2c(c1)CN(CCC(C)(C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)CCC(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-18(2,3)5-8-20-6-4-7-22-15(14-20)13-16(19-22)17(23)21-9-11-24-12-10-21/h13H,4-12,14H2,1-3H3
• InChIKey: GDLGMHVCMHKDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3,3-dimethylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(3,3-dimethylbutyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0694863
• LogD (pH = 7.4): 0.7040514
• Log P: 1.5272461
• 摩尔折射率: 106.7496 cm^3
• 极化性: 36.44596 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4