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

• ChemBase编号: 367154
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H22N4O2/c1-23(11-18-15-4-3-5-17(15)21-22-18)10-13-8-12-9-14(25-2)6-7-16(12)20-19(13)24/h6-9H,3-5,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RMICJAXIVJSYCH-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-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6-methoxy-1H-quinolin-2-one
• 别名: 6-methoxy-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: 14.053458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7950913
• LogD (pH = 7.4): 2.0407832
• Log P: 2.144905
• 摩尔折射率: 100.2915 cm^3
• 极化性: 36.756996 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 5