13-[4-(1H-imidazol-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: 730003
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cncc1)n1c(n2)scc1
• InChI: InChI=1S/C18H15N5OS/c24-16-9-14(12-1-3-13(4-2-12)22-6-5-19-11-22)17-15(10-20-16)21-18-23(17)7-8-25-18/h1-8,11,14H,9-10H2,(H,20,24)
• InChIKey: FTYDCJZCUJXZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[4-(1H-imidazol-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-[4-(imidazol-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-[4-(1H-imidazol-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: 13.734967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67043465
• LogD (pH = 7.4): 1.1184196
• Log P: 1.1510353
• 摩尔折射率: 116.7188 cm^3
• 极化性: 36.4926 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2