1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 436766
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(C2CN(C(=O)Cc3c4c([nH]c3C)c(cc(c4)C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CC(C1)n1nc(cc1C)C)c([nH]2)C
• InChI: InChI=1S/C21H26N4O/c1-12-6-13(2)21-19(7-12)18(16(5)22-21)9-20(26)24-10-17(11-24)25-15(4)8-14(3)23-25/h6-8,17,22H,9-11H2,1-5H3
• InChIKey: LWNWYBKYHJLWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-2,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.022629
• LogD (pH = 7.4): 3.0252903
• Log P: 3.0253243
• 摩尔折射率: 115.7346 cm^3
• 极化性: 40.443382 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.6
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3