13-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 512523
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C19H17N5O2S/c1-26-16-5-3-2-4-15(16)24-11-12(9-21-24)13-8-17(25)20-10-14-18(13)23-6-7-27-19(23)22-14/h2-7,9,11,13H,8,10H2,1H3,(H,20,25)
• InChIKey: WLARIXNTTVVGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[1-(2-methoxyphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.474694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3107396
• LogD (pH = 7.4): 1.3159509
• Log P: 1.316018
• 摩尔折射率: 113.5953 cm^3
• 极化性: 39.02077 Å^3
• 极化表面积: 73.45 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: 1.49
• LOG S: -3.24
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3