1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)piperidine

• ChemBase编号: 753415
• 分子式: C13H19F3N4
• 平均质量: 288.3119696
• 单一同位素质量: 288.15618129
• SMILES: n1n2c(cc1CN1CCC(C(F)(F)F)CC1)CNCC2
• Canonical SMILES: FC(C1CCN(CC1)Cc1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C13H19F3N4/c14-13(15,16)10-1-4-19(5-2-10)9-11-7-12-8-17-3-6-20(12)18-11/h7,10,17H,1-6,8-9H2
• InChIKey: RVXHWCSQPSXDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)piperidine
• 别名: 2-{[4-(trifluoromethyl)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1522036
• LogD (pH = 7.4): 0.63986844
• Log P: 1.1454791
• 摩尔折射率: 81.6869 cm^3
• 极化性: 26.339237 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.35
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3