4-[1-(1H-1,2,4-triazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 711412
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(ncn(c1=O)C(c1ncn[nH]1)C)sc1c2CCCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCCc1s2)c1[nH]ncn1
• InChI: InChI=1S/C15H17N5OS/c1-9(13-16-7-18-19-13)20-8-17-14-12(15(20)21)10-5-3-2-4-6-11(10)22-14/h7-9H,2-6H2,1H3,(H,16,18,19)
• InChIKey: RAHGLRDBGQEYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-1,2,4-triazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(2H-1,2,4-triazol-3-yl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.2086735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.906688
• LogD (pH = 7.4): 2.8471086
• Log P: 2.9081862
• 摩尔折射率: 87.3781 cm^3
• 极化性: 31.243519 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2