3-(1-ethyl-1H-pyrazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

• ChemBase编号: 763171
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: n12c(nnc1c1cn(nc1)CC)c1c(c3c2cccc3)cccc1
• Canonical SMILES: CCn1ncc(c1)c1nnc2n1c1ccccc1c1c2cccc1
• InChI: InChI=1S/C19H15N5/c1-2-23-12-13(11-20-23)18-21-22-19-16-9-4-3-7-14(16)15-8-5-6-10-17(15)24(18)19/h3-12H,2H2,1H3
• InChIKey: RTRYBGONJTXYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• IUPAC传统名: 3-(1-ethylpyrazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• 别名: 3-(1-ethyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-f]phenanthridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6168382
• LogD (pH = 7.4): 2.61689
• Log P: 2.6168907
• 摩尔折射率: 117.6841 cm^3
• 极化性: 38.238132 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.56
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 2