4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 839583
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c12c(ncn(c1=O)Cc1c(n3ncnc3)cccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccccc1n1cncn1
• InChI: InChI=1S/C18H16N6OS/c25-18-16-13-5-6-19-7-15(13)26-17(16)21-11-23(18)8-12-3-1-2-4-14(12)24-10-20-9-22-24/h1-4,9-11,19H,5-8H2
• InChIKey: XLIMXEGYWIZFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-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-(1,2,4-triazol-1-yl)phenyl]methyl}-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-1,2,4-triazol-1-yl)benzyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86264956
• LogD (pH = 7.4): 0.86399806
• Log P: 1.7493045
• 摩尔折射率: 102.5519 cm^3
• 极化性: 37.539616 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3