3-[5-chloro-2-(propan-2-yloxy)phenyl]-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase编号: 374827
• 分子式: C16H15ClN6O
• 平均质量: 342.7829
• 单一同位素质量: 342.09958681
• SMILES: n12c(nnc2ccc2n1c(nn2)C)c1c(OC(C)C)ccc(c1)Cl
• Canonical SMILES: CC(Oc1ccc(cc1c1nnc2n1n1c(C)nnc1cc2)Cl)C
• InChI: InChI=1S/C16H15ClN6O/c1-9(2)24-13-5-4-11(17)8-12(13)16-21-20-15-7-6-14-19-18-10(3)22(14)23(15)16/h4-9H,1-3H3
• InChIKey: NWZGGSFRXNFOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-chloro-2-(propan-2-yloxy)phenyl]-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC传统名: 3-(5-chloro-2-isopropoxyphenyl)-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(5-chloro-2-isopropoxyphenyl)-8-methylbis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6837187
• LogD (pH = 7.4): 2.6838944
• Log P: 2.6838965
• 摩尔折射率: 124.1929 cm^3
• 极化性: 34.610176 Å^3
• 极化表面积: 69.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.25
• 极化表面积: 69.61 Å^2