3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 402235
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22N4O/c1-12-6-7-16-13(8-12)9-14(19(24)20-16)10-23(2)11-18-15-4-3-5-17(15)21-22-18/h6-9H,3-5,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: KFDOBKNWNLPHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 6-methyl-3-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.858776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4451828
• LogD (pH = 7.4): 2.707067
• Log P: 2.8159978
• 摩尔折射率: 98.8695 cm^3
• 极化性: 36.004078 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.16
• LOG S: -4.25
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4