1-[2-(4-fluorophenyl)morpholin-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 438537
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25FN4O2/c21-16-4-2-15(3-5-16)19-14-24(10-11-27-19)20(26)7-6-17-12-18-13-22-8-1-9-25(18)23-17/h2-5,12,19,22H,1,6-11,13-14H2
• InChIKey: ZVOUBDYQHNXYFD-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[2-(4-fluorophenyl)-4-morpholinyl]-3-oxopropyl}-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: 1
• LogD (pH = 5.5): -1.8228613
• LogD (pH = 7.4): -0.20143522
• Log P: 1.0729747
• 摩尔折射率: 111.6574 cm^3
• 极化性: 38.55081 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: 1.49
• LOG S: -3.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4