ethyl 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetate

• ChemBase编号: 509409
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn2c(c1)CN(CC(=O)OCC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H24N4O4/c1-2-24-15(21)12-18-4-3-5-20-13(11-18)10-14(17-20)16(22)19-6-8-23-9-7-19/h10H,2-9,11-12H2,1H3
• InChIKey: HDSRGJNQIOKZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
• IUPAC传统名: ethyl 2-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetate
• 别名: ethyl [2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49208942
• LogD (pH = 7.4): -0.4042765
• Log P: -0.40303382
• 摩尔折射率: 99.4546 cm^3
• 极化性: 33.609814 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.85
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5