4-{[3-(1H-1,2,3,4-tetrazol-5-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: 612232
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: c12c(ncn(c1=O)Cc1cc(c3nnn[nH]3)ccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H15N7OS/c25-17-14-12-4-5-18-7-13(12)26-16(14)19-9-24(17)8-10-2-1-3-11(6-10)15-20-22-23-21-15/h1-3,6,9,18H,4-5,7-8H2,(H,20,21,22,23)
• InChIKey: PXISEZDPVHFUQH-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.19

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.2919703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14527982
• LogD (pH = 7.4): -0.09989754
• Log P: -0.12753098
• 摩尔折射率: 112.3783 cm^3
• 极化性: 36.703835 Å^3
• 极化表面积: 99.16 Å^2