1-methyl-4-{3-methyl-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 366061
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n2c(nc(n2)C)CCn2ncc(c2)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: Cc1cnn(c1)CCc1nc(nn1c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C19H20N6O/c1-13-11-20-24(12-13)9-8-18-21-14(2)22-25(18)17-10-19(26)23(3)16-7-5-4-6-15(16)17/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: OQNWWTKUZFYKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-methyl-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-{3-methyl-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-1-yl}quinolin-2-one
• 别名: 1-methyl-4-{3-methyl-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6776783
• LogD (pH = 7.4): 1.6778046
• Log P: 1.6778061
• 摩尔折射率: 123.3696 cm^3
• 极化性: 36.962353 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4