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

• ChemBase编号: 580574
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-12-8-15(9-13(2)19(12)24-14(3)23)10-22(4)11-18-16-6-5-7-17(16)20-21-18/h8-9H,5-7,10-11H2,1-4H3,(H,20,21)
• InChIKey: MZNSJHLIFIVGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2,6-dimethylphenyl acetate
• 别名: 2,6-dimethyl-4-{[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}phenyl 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): 1.3900982
• LogD (pH = 7.4): 3.0264764
• Log P: 3.3790061
• 摩尔折射率: 96.4504 cm^3
• 极化性: 36.368202 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6