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

• ChemBase编号: 580111
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25N3O2/c1-12-7-8-17-16(9-12)18(22-21-17)20(24)23-10-15(11-23)25-19-13(2)5-4-6-14(19)3/h4-6,12,15H,7-11H2,1-3H3,(H,21,22)
• InChIKey: ZFOSMTDPDFAOGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6676462
• LogD (pH = 7.4): 3.667685
• Log P: 3.667747
• 摩尔折射率: 98.4375 cm^3
• 极化性: 36.89713 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: 2.72
• LOG S: -4.0
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3