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

• ChemBase编号: 740190
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c12c(ncn(c1=O)Cc1nnn[nH]1)sc1c2CCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCc1s2)Cc1[nH]nnn1
• InChI: InChI=1S/C13H14N6OS/c20-13-11-8-4-2-1-3-5-9(8)21-12(11)14-7-19(13)6-10-15-17-18-16-10/h7H,1-6H2,(H,15,16,17,18)
• InChIKey: IWUNWBQZYNZIPO-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-diazatricyclo[7.5.0.0^2,^7]tetradeca-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-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(1H-tetrazol-5-ylmethyl)-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: 4.0979915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7672833
• LogD (pH = 7.4): 0.37435722
• Log P: 1.9775475
• 摩尔折射率: 82.2833 cm^3
• 极化性: 28.602997 Å^3
• 极化表面积: 87.13 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: 0.96
• LOG S: -2.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2