3-[2-(1H-pyrazol-1-yl)ethyl]-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase编号: 677000
• 分子式: C13H11N5S
• 平均质量: 269.32494
• 单一同位素质量: 269.07351638
• SMILES: c12n(c(nn1)CCn1nccc1)c1c(s2)cccc1
• Canonical SMILES: c1ccc2c(c1)n1c(nnc1s2)CCn1cccn1
• InChI: InChI=1S/C13H11N5S/c1-2-5-11-10(4-1)18-12(15-16-13(18)19-11)6-9-17-8-3-7-14-17/h1-5,7-8H,6,9H2
• InChIKey: MHACBRFHPKQNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-pyrazol-1-yl)ethyl]-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 3-[2-(pyrazol-1-yl)ethyl]-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 3-[2-(1H-pyrazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4201447
• LogD (pH = 7.4): 1.4202936
• Log P: 1.4202954
• 摩尔折射率: 97.3828 cm^3
• 极化性: 28.535976 Å^3
• 极化表面积: 48.01 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: 0
• Log P: 1.57
• LOG S: -3.61
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3