3-ethoxy-1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

• ChemBase编号: 410788
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)CCOCC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CCOCCC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c1-2-24-9-4-16(22)20-5-3-6-21-14(13-20)12-15(18-21)17(23)19-7-10-25-11-8-19/h12H,2-11,13H2,1H3
• InChIKey: PLKPWZRQLWQOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• 别名: 5-(3-ethoxypropanoyl)-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): -0.7371266
• LogD (pH = 7.4): -0.7371257
• Log P: -0.73712564
• 摩尔折射率: 104.0249 cm^3
• 极化性: 35.14252 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.1
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5