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

• ChemBase编号: 671523
• 分子式: C14H22F3N5
• 平均质量: 317.3531896
• 单一同位素质量: 317.18273039
• SMILES: n1n2c(cc1CN1CCN(CC(F)(F)F)CC1)CNCCC2
• Canonical SMILES: FC(CN1CCN(CC1)Cc1nn2c(c1)CNCCC2)(F)F
• InChI: InChI=1S/C14H22F3N5/c15-14(16,17)11-21-6-4-20(5-7-21)10-12-8-13-9-18-2-1-3-22(13)19-12/h8,18H,1-7,9-11H2
• InChIKey: VYARDEVEZKVFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 2-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]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): -2.6083624
• LogD (pH = 7.4): -0.67019594
• Log P: 0.5929751
• 摩尔折射率: 90.504 cm^3
• 极化性: 29.6824 Å^3
• 极化表面积: 36.33 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: -0.3
• LOG S: -0.25
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4