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

• ChemBase编号: 636772
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)13-10-21(6-7-24-13)14(23)3-2-11-8-12-9-19-4-1-5-22(12)20-11/h8,13,19H,1-7,9-10H2
• InChIKey: TWQLEOSABUAZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 2-{3-oxo-3-[2-(trifluoromethyl)-4-morpholinyl]propyl}-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): -2.73494
• LogD (pH = 7.4): -1.1135141
• Log P: 0.16089591
• 摩尔折射率: 92.2785 cm^3
• 极化性: 30.543573 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: 0.49
• LOG S: -2.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4