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

• ChemBase编号: 575125
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)NCc2c1n1ccsc1n2)n1cccn1
• InChI: InChI=1S/C19H17N5O2S/c1-26-12-3-4-16(24-6-2-5-21-24)13(9-12)14-10-17(25)20-11-15-18(14)23-7-8-27-19(23)22-15/h2-9,14H,10-11H2,1H3,(H,20,25)
• InChIKey: DCRYRUJLJFMVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-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-[5-methoxy-2-(pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-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: 13.595837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3107121
• LogD (pH = 7.4): 1.3159506
• Log P: 1.316018
• 摩尔折射率: 113.5953 cm^3
• 极化性: 39.014244 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