4-(5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine

• ChemBase编号: 335782
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1Cc2cc(nn2CCC1)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N6O3/c1-15-3-6-25-14-18(22-19(25)11-15)21(29)26-4-2-5-27-16(13-26)12-17(23-27)20(28)24-7-9-30-10-8-24/h3,6,11-12,14H,2,4-5,7-10,13H2,1H3
• InChIKey: SUJABHVJARNYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine
• IUPAC传统名: 4-(5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine
• 别名: 5-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37813482
• LogD (pH = 7.4): 0.3828643
• Log P: 0.38292494
• 摩尔折射率: 123.3416 cm^3
• 极化性: 41.169346 Å^3
• 极化表面积: 84.97 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.62
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 2