4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 467177
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: n1n2c(cc1CN1CC(C(F)(F)F)OCC1)CNCCC2
• Canonical SMILES: FC(C1OCCN(C1)Cc1nn2c(c1)CNCCC2)(F)F
• InChI: InChI=1S/C13H19F3N4O/c14-13(15,16)12-9-19(4-5-21-12)8-10-6-11-7-17-2-1-3-20(11)18-10/h6,12,17H,1-5,7-9H2
• InChIKey: SLCYDJWMFYPYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(trifluoromethyl)morpholine
• 别名: 2-{[2-(trifluoromethyl)-4-morpholinyl]methyl}-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): -2.3311992
• LogD (pH = 7.4): -0.67062837
• Log P: 0.58712214
• 摩尔折射率: 83.1986 cm^3
• 极化性: 27.105213 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -0.21
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 3