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

• ChemBase编号: 728451
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-4-17(5-2)13-20(9-10-23-17)16(22)15-11-14-12-19(3)7-6-8-21(14)18-15/h11H,4-10,12-13H2,1-3H3
• InChIKey: QYOOCWTUYSBFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• IUPAC传统名: 2,2-diethyl-4-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• 别名: 2-[(2,2-diethylmorpholin-4-yl)carbonyl]-5-methyl-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): -0.17041479
• LogD (pH = 7.4): 1.2070575
• Log P: 1.3584774
• 摩尔折射率: 101.9573 cm^3
• 极化性: 34.608036 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3