{3-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2,4,6-trimethylphenyl}methyl acetate

• ChemBase编号: 646784
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN(Cc1[nH]nc2c1CCC2)C)C
• InChI: InChI=1S/C21H29N3O2/c1-13-9-14(2)19(12-26-16(4)25)15(3)18(13)10-24(5)11-21-17-7-6-8-20(17)22-23-21/h9H,6-8,10-12H2,1-5H3,(H,22,23)
• InChIKey: FRTSPYKIPRJAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2,4,6-trimethylphenyl}methyl acetate
• IUPAC传统名: {3-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2,4,6-trimethylphenyl}methyl acetate
• 别名: 2,4,6-trimethyl-3-{[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}benzyl acetate

理论计算性质

JChem

• Acid pKa: 15.671363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.678478
• LogD (pH = 7.4): 3.4101944
• Log P: 3.9589422
• 摩尔折射率: 106.3266 cm^3
• 极化性: 39.98982 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7