[3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

• ChemBase编号: 245491
• 分子式: C8H12F2N4
• 平均质量: 202.2044864
• 单一同位素质量: 202.10300284
• SMILES: c1(n2c(nn1)CCC(C2)CN)C(F)F
• Canonical SMILES: NCC1CCc2n(C1)c(nn2)C(F)F
• InChI: InChI=1S/C8H12F2N4/c9-7(10)8-13-12-6-2-1-5(3-11)4-14(6)8/h5,7H,1-4,11H2
• InChIKey: TVXXXCINSMRGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
• IUPAC传统名: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
• 别名: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine

登记号

• MDL号: MFCD23144074
• PubChem SID: 164301401
• PubChem CID: 71757723

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7129424
• LogD (pH = 7.4): -3.3606114
• Log P: -0.6866556
• 摩尔折射率: 48.6012 cm^3
• 极化性: 17.54981 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.411

产品相关信息

• 纯度: 95%