4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 371867
• 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(Cn1ncnc1)C)sc1c2CCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCc1s2)Cn1cncn1
• InChI: InChI=1S/C15H17N5OS/c1-10(6-19-8-16-7-18-19)20-9-17-14-13(15(20)21)11-4-2-3-5-12(11)22-14/h7-10H,2-6H2,1H3
• InChIKey: ZUTMTBFYGVDMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4386039
• LogD (pH = 7.4): 2.4391785
• Log P: 2.4391856
• 摩尔折射率: 98.0674 cm^3
• 极化性: 31.245077 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.08
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3