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

• ChemBase编号: 715289
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c12c(ncn(c1=O)Cc1n3c(nn1)CCC3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1nnc2n1CCC2
• InChI: InChI=1S/C15H16N6OS/c22-15-13-9-3-4-16-6-10(9)23-14(13)17-8-20(15)7-12-19-18-11-2-1-5-21(11)12/h8,16H,1-7H2
• InChIKey: WWBXFIPTHGJZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-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-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-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): -2.6936798
• LogD (pH = 7.4): -0.966765
• Log P: -0.08200581
• 摩尔折射率: 89.7468 cm^3
• 极化性: 31.993364 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 2