7-(3-methylbutyl)-3-(pyridin-4-yl)-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase编号: 482802
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n12c(n(c3c2cccc3)CCC(C)C)nnc1c1ccncc1
• Canonical SMILES: CC(CCn1c2nnc(n2c2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C18H19N5/c1-13(2)9-12-22-15-5-3-4-6-16(15)23-17(20-21-18(22)23)14-7-10-19-11-8-14/h3-8,10-11,13H,9,12H2,1-2H3
• InChIKey: QPNCEHHYGHHYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methylbutyl)-3-(pyridin-4-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 7-(3-methylbutyl)-3-(pyridin-4-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 9-(3-methylbutyl)-3-(4-pyridinyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7409787
• LogD (pH = 7.4): 2.74545
• Log P: 2.7455072
• 摩尔折射率: 113.9438 cm^3
• 极化性: 36.165028 Å^3
• 极化表面积: 48.01 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.54
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4