5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 650690
• 分子式: C17H13F3N4
• 平均质量: 330.3071296
• 单一同位素质量: 330.1092311
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c(c(cc(c1)F)F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(F)cc(c1F)F)N1CCC2CC1
• InChI: InChI=1S/C17H13F3N4/c18-9-5-10(14(20)12(19)6-9)13-11(7-21)17(22)23-15-8-1-3-24(4-2-8)16(13)15/h5-6,8H,1-4H2,(H2,22,23)
• InChIKey: FYZFONJMRHPXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(2,3,5-trifluorophenyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.98643
• LogD (pH = 7.4): 2.9883778
• Log P: 2.9884026
• 摩尔折射率: 85.1803 cm^3
• 极化性: 31.228981 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.25
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 1