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

• ChemBase编号: 561936
• 分子式: C17H14ClN5OS
• 平均质量: 371.84396
• 单一同位素质量: 371.06075877
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(nc3n2ccs3)CNC(=O)C1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nn(c3c1c(Cl)ccc3)C)n1c(n2)scc1
• InChI: InChI=1S/C17H14ClN5OS/c1-22-12-4-2-3-10(18)14(12)15(21-22)9-7-13(24)19-8-11-16(9)23-5-6-25-17(23)20-11/h2-6,9H,7-8H2,1H3,(H,19,24)
• InChIKey: QCVMGTHGEKOSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(4-chloro-1-methyl-1H-indazol-3-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-(4-chloro-1-methylindazol-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(4-chloro-1-methyl-1H-indazol-3-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: 13.093941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6414154
• LogD (pH = 7.4): 1.6464251
• Log P: 1.6464903
• 摩尔折射率: 118.3314 cm^3
• 极化性: 37.383804 Å^3
• 极化表面积: 64.22 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: 1.56
• LOG S: -4.36
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 1