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

• ChemBase编号: 757998
• 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)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H25N3O2/c1-3-14-5-4-6-15(10-14)25-16-11-23(12-16)20(24)19-17-9-13(2)7-8-18(17)21-22-19/h4-6,10,13,16H,3,7-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: OEHHUZOILUFIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-{[3-(3-ethylphenoxy)-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): 3.5987933
• LogD (pH = 7.4): 3.5988324
• Log P: 3.5988944
• 摩尔折射率: 97.9973 cm^3
• 极化性: 36.97113 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.06
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4