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

• ChemBase编号: 419004
• 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)CCCn2nccc2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: Cc1nn(c(n1)CCCn1cccn1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H20N6O/c1-14-21-18(9-5-11-24-12-6-10-20-24)25(22-14)17-13-19(26)23(2)16-8-4-3-7-15(16)17/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3
• InChIKey: VNFSBSUTKPDDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-methyl-5-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-{3-methyl-5-[3-(pyrazol-1-yl)propyl]-1,2,4-triazol-1-yl}quinolin-2-one
• 别名: 1-methyl-4-{3-methyl-5-[3-(1H-pyrazol-1-yl)propyl]-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): 1.4521567
• LogD (pH = 7.4): 1.4522971
• Log P: 1.4522989
• 摩尔折射率: 123.0834 cm^3
• 极化性: 37.039276 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 5