3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 745900
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25N3O2/c1-13-7-6-8-14(2)19(13)25-15-11-23(12-15)20(24)18-16-9-4-5-10-17(16)22(3)21-18/h6-8,15H,4-5,9-12H2,1-3H3
• InChIKey: FPQOKLFWQTZDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.860428
• LogD (pH = 7.4): 3.860431
• Log P: 3.860431
• 摩尔折射率: 109.3107 cm^3
• 极化性: 36.820557 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3