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

• ChemBase编号: 579742
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(ncn(c1=O)CCc1cn(nc1)c1ccccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2cnn(c2)c2ccccc2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H19N5OS/c26-20-18-16-6-8-21-11-17(16)27-19(18)22-13-24(20)9-7-14-10-23-25(12-14)15-4-2-1-3-5-15/h1-5,10,12-13,21H,6-9,11H2
• InChIKey: KZUPCHZSYJSGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-phenyl-1H-pyrazol-4-yl)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-[2-(1-phenylpyrazol-4-yl)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-[2-(1-phenyl-1H-pyrazol-4-yl)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): 0.11173863
• LogD (pH = 7.4): 1.8382211
• Log P: 2.7244854
• 摩尔折射率: 108.1328 cm^3
• 极化性: 40.2491 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.59
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4