4-[1-(1H-pyrazol-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: 437038
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12c(ncn(c1=O)C(Cn1nccc1)C)sc1c2CCCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCCc1s2)Cn1cccn1
• InChI: InChI=1S/C17H20N4OS/c1-12(10-20-9-5-8-19-20)21-11-18-16-15(17(21)22)13-6-3-2-4-7-14(13)23-16/h5,8-9,11-12H,2-4,6-7,10H2,1H3
• InChIKey: ZRLDZHRSTDGCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1H-pyrazol-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-(pyrazol-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-pyrazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5697682
• LogD (pH = 7.4): 3.5702677
• Log P: 3.570274
• 摩尔折射率: 103.4943 cm^3
• 极化性: 33.927025 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3