3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 792598
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N4OS/c1-22-10-13(9-20-22)11-23(16-4-5-16)12-15-7-14-3-6-17(25-2)8-18(14)21-19(15)24/h3,6-10,16H,4-5,11-12H2,1-2H3,(H,21,24)
• InChIKey: RQCNGZAHDJDPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5623146
• LogD (pH = 7.4): 2.242942
• Log P: 2.666783
• 摩尔折射率: 116.6239 cm^3
• 极化性: 39.199646 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6