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

• ChemBase编号: 362959
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)CN(c1nnc(cc1)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c1-13-3-4-16(19-18-13)22-5-2-6-23-14(12-22)11-15(20-23)17(24)21-7-9-25-10-8-21/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: VAPFIPLAGICUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(6-methylpyridazin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(6-methylpyridazin-3-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.0057385657
• LogD (pH = 7.4): 0.03539487
• Log P: 0.03578639
• 摩尔折射率: 106.9622 cm^3
• 极化性: 34.635933 Å^3
• 极化表面积: 76.38 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: -2.39
• LOG S: -0.97
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2