1-[2-(4-fluorophenyl)morpholin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 516294
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23FN4O2/c20-15-3-1-14(2-4-15)18-13-23(9-10-26-18)19(25)6-5-16-11-17-12-21-7-8-24(17)22-16/h1-4,11,18,21H,5-10,12-13H2
• InChIKey: VGNICFKENRIAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[2-(4-fluorophenyl)-4-morpholinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0993181
• LogD (pH = 7.4): 0.57450193
• Log P: 1.013015
• 摩尔折射率: 106.792 cm^3
• 极化性: 36.716557 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4