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

• ChemBase编号: 575560
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cco1)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1occc1C)N1CCOCC1
• InChI: InChI=1S/C18H22N4O4/c1-13-3-8-26-16(13)18(24)21-4-2-5-22-14(12-21)11-15(19-22)17(23)20-6-9-25-10-7-20/h3,8,11H,2,4-7,9-10,12H2,1H3
• InChIKey: AFOWEVAGGDIGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methylfuran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3-methylfuran-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 5-(3-methyl-2-furoyl)-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): 0.27101675
• LogD (pH = 7.4): 0.27101767
• Log P: 0.27101767
• 摩尔折射率: 106.2261 cm^3
• 极化性: 35.118206 Å^3
• 极化表面积: 80.81 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: -0.08
• LOG S: -3.06
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 2