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

• ChemBase编号: 865032
• 分子式: C11H11N7OS
• 平均质量: 289.31634
• 单一同位素质量: 289.07457901
• SMILES: c12c(ncn(c1=O)Cc1nnn[nH]1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1nnn[nH]1
• InChI: InChI=1S/C11H11N7OS/c19-11-9-6-1-2-12-3-7(6)20-10(9)13-5-18(11)4-8-14-16-17-15-8/h5,12H,1-4H2,(H,14,15,16,17)
• InChIKey: IBAAOXAGYNQFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-5-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-(1H-1,2,3,4-tetrazol-5-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-(1H-tetrazol-5-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

• Acid pKa: 4.097096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0889578
• LogD (pH = 7.4): -2.052232
• Log P: -2.0772243
• 摩尔折射率: 76.6037 cm^3
• 极化性: 26.563307 Å^3
• 极化表面积: 99.16 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: 6
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.16
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 2