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

• ChemBase编号: 561552
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1cc[nH]3)n1c(n2)scc1
• InChI: InChI=1S/C17H14N4OS/c22-15-8-12(10-2-1-3-13-11(10)4-5-18-13)16-14(9-19-15)20-17-21(16)6-7-23-17/h1-7,12,18H,8-9H2,(H,19,22)
• InChIKey: GZUYIPMZYYZRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(1H-indol-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-(1H-indol-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-(1H-indol-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: 13.940512
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4814037
• LogD (pH = 7.4): 1.4865664
• Log P: 1.4866328
• 摩尔折射率: 99.8569 cm^3
• 极化性: 34.599377 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 1