7-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 424123
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nn1CC)CC1CCN(CC1)C)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: CCn1nc(nc1c1ccc2c(c1)NC(=O)CN2)CC1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O/c1-3-25-19(14-4-5-15-16(11-14)21-18(26)12-20-15)22-17(23-25)10-13-6-8-24(2)9-7-13/h4-5,11,13,20H,3,6-10,12H2,1-2H3,(H,21,26)
• InChIKey: VLTLQLZXNGZNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-{2-ethyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.971644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4121784
• LogD (pH = 7.4): 0.27365386
• Log P: 1.8046725
• 摩尔折射率: 127.4092 cm^3
• 极化性: 39.017246 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4