3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1H-indazole

• ChemBase编号: 720878
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H19N3O2/c1-12-6-5-7-13(2)18(12)24-14-10-22(11-14)19(23)17-15-8-3-4-9-16(15)20-21-17/h3-9,14H,10-11H2,1-2H3,(H,20,21)
• InChIKey: YSOQGICKWWEYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.193239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5392761
• LogD (pH = 7.4): 3.5386035
• Log P: 3.539285
• 摩尔折射率: 92.9087 cm^3
• 极化性: 36.086903 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3