6,8-dimethyl-3-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 845827
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2n(ccn2)CCc2c[nH]nc2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1CCc1cn[nH]c1
• InChI: InChI=1S/C19H19N5O/c1-12-7-13(2)17-15(8-12)9-16(19(25)23-17)18-20-4-6-24(18)5-3-14-10-21-22-11-14/h4,6-11H,3,5H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: KIIZLWPOFKSOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{1-[2-(1H-pyrazol-4-yl)ethyl]imidazol-2-yl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.0887282
• LogD (pH = 7.4): 3.0920985
• Log P: 3.092142
• 摩尔折射率: 100.1974 cm^3
• 极化性: 36.085117 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.377551
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.6
• LOG S: -3.85
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3