4-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 398133
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(ncn(c1=O)C(c1c(n3nccc3)cccc1)C)sc1c2CCNC1
• Canonical SMILES: CC(c1ccccc1n1cccn1)n1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C20H19N5OS/c1-13(14-5-2-3-6-16(14)25-10-4-8-23-25)24-12-22-19-18(20(24)26)15-7-9-21-11-17(15)27-19/h2-6,8,10,12-13,21H,7,9,11H2,1H3
• InChIKey: OVQFBHKRJPNIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-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-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24109334
• LogD (pH = 7.4): 1.9678016
• Log P: 2.852399
• 摩尔折射率: 107.7966 cm^3
• 极化性: 40.24773 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3