2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole

• ChemBase编号: 745267
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(C2CN(Cc3[nH]c4c(c3C)cc(cc4)OC)C2)nc(cc1C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O/c1-12-7-13(2)23(21-12)15-9-22(10-15)11-19-14(3)17-8-16(24-4)5-6-18(17)20-19/h5-8,15,20H,9-11H2,1-4H3
• InChIKey: JORQBCRYIMIMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4549394
• LogD (pH = 7.4): 2.6480515
• Log P: 2.7379103
• 摩尔折射率: 107.5039 cm^3
• 极化性: 37.83851 Å^3
• 极化表面积: 46.08 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: 2.74
• LOG S: -2.9
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 4