4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 856749
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(ncn(c1=O)CCc1nnn[nH]1)sc1c2CCCCC1
• Canonical SMILES: O=c1n(CCc2[nH]nnn2)cnc2c1c1CCCCCc1s2
• InChI: InChI=1S/C14H16N6OS/c21-14-12-9-4-2-1-3-5-10(9)22-13(12)15-8-20(14)7-6-11-16-18-19-17-11/h8H,1-7H2,(H,16,17,18,19)
• InChIKey: WIVIOTHGKAVTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1H-tetrazol-5-yl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 4.41809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2102013
• LogD (pH = 7.4): 0.6204874
• Log P: 2.0906165
• 摩尔折射率: 86.9827 cm^3
• 极化性: 30.427778 Å^3
• 极化表面积: 87.13 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: 1.29
• LOG S: -2.61
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3