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

• ChemBase编号: 497416
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(ncn(c1=O)C(Cn1ncnc1)C)sc1c2CCCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCCc1s2)Cn1ncnc1
• InChI: InChI=1S/C16H19N5OS/c1-11(7-20-9-17-8-19-20)21-10-18-15-14(16(21)22)12-5-3-2-4-6-13(12)23-15/h8-11H,2-7H2,1H3
• InChIKey: BHJSHNLTYPOTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-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-[1-(1,2,4-triazol-1-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-methyl-2-(1H-1,2,4-triazol-1-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8831859
• LogD (pH = 7.4): 2.8837473
• Log P: 2.8837545
• 摩尔折射率: 102.6684 cm^3
• 极化性: 33.07551 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3