4-(1H-1,2,4-triazol-5-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 478942
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(ncn(c1=O)Cc1ncn[nH]1)sc1c2CCCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCCc1s2)Cc1[nH]ncn1
• InChI: InChI=1S/C15H17N5OS/c21-15-13-10-5-3-1-2-4-6-11(10)22-14(13)17-9-20(15)7-12-16-8-18-19-12/h8-9H,1-7H2,(H,16,18,19)
• InChIKey: DMQUZLFNAUNPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,4-triazol-5-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2H-1,2,4-triazol-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-(1H-1,2,4-triazol-5-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.2752495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7825212
• LogD (pH = 7.4): 2.7310584
• Log P: 2.7839906
• 摩尔折射率: 87.4852 cm^3
• 极化性: 31.243706 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: 2.35
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2