4-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 562649
• 分子式: C13H14N6OS2
• 平均质量: 334.41986
• 单一同位素质量: 334.0670511
• SMILES: c12c(ncn(c1=O)CCSc1[nH]nnc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCSc2cnn[nH]2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C13H14N6OS2/c20-13-11-8-1-2-14-5-9(8)22-12(11)15-7-19(13)3-4-21-10-6-16-18-17-10/h6-7,14H,1-5H2,(H,16,17,18)
• InChIKey: FGQJFZGNVQQLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.478514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7816707
• LogD (pH = 7.4): -0.26413196
• Log P: -0.13264704
• 摩尔折射率: 88.7523 cm^3
• 极化性: 32.260735 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4