4-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 624364
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1c2c(oc(=O)c1)cc(c(c2)C)C)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C20H23N3O2/c1-12-7-16-14(9-20(24)25-19(16)8-13(12)2)10-23(3)11-18-15-5-4-6-17(15)21-22-18/h7-9H,4-6,10-11H2,1-3H3,(H,21,22)
• InChIKey: ZBZQZVXRSHWPRO-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]-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-[({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6,7-dimethylchromen-2-one
• 别名: 6,7-dimethyl-4-{[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-2H-chromen-2-one

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): 2.042537
• LogD (pH = 7.4): 3.2691252
• Log P: 3.3678322
• 摩尔折射率: 100.0494 cm^3
• 极化性: 37.311916 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.88
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4