3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 519080
• 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]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cc([nH]n1)C1CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O/c1-12-3-6-17-14(7-12)8-15(19(24)20-17)10-23(2)11-16-9-18(22-21-16)13-4-5-13/h3,6-9,13H,4-5,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: METUNPPYUOWQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.659431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3825306
• LogD (pH = 7.4): 2.5771503
• Log P: 2.6675491
• 摩尔折射率: 98.2999 cm^3
• 极化性: 36.082455 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.19
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5