14-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 863062
• 分子式: C16H12ClN5OS
• 平均质量: 357.81738
• 单一同位素质量: 357.04510871
• SMILES: n1c2n(c(c1Cl)C1c3c(nc4n3cccc4)CNC(=O)C1)ccs2
• Canonical SMILES: O=C1NCc2c(C(C1)c1c(Cl)nc3n1ccs3)n1c(n2)cccc1
• InChI: InChI=1S/C16H12ClN5OS/c17-15-14(22-5-6-24-16(22)20-15)9-7-12(23)18-8-10-13(9)21-4-2-1-3-11(21)19-10/h1-6,9H,7-8H2,(H,18,23)
• InChIKey: YFQWCTTVUQPXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 12.92615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45540696
• LogD (pH = 7.4): 0.79710466
• Log P: 0.80404663
• 摩尔折射率: 104.4476 cm^3
• 极化性: 34.39653 Å^3
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 1