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

• ChemBase编号: 671444
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccc(c(c1)C)C)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-15-4-5-17(12-16(15)2)20(26)24-6-3-7-25-18(14-24)13-19(22-25)21(27)23-8-10-28-11-9-23/h4-5,12-13H,3,6-11,14H2,1-2H3
• InChIKey: HAVVJVLAMZMICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,4-dimethylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3,4-dimethylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(3,4-dimethylbenzoyl)-2-(morpholin-4-ylcarbonyl)-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): 1.7241914
• LogD (pH = 7.4): 1.7241924
• Log P: 1.7241924
• 摩尔折射率: 118.8764 cm^3
• 极化性: 39.926064 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2