2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 560236
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1c(n[nH]c1CNC(=O)c1c2c([nH]c(=O)c1)cccc2)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N5O2/c25-17-10-14(13-8-4-5-9-15(13)21-17)19(26)20-11-16-22-18(24-23-16)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,26)(H,21,25)(H,22,23,24)
• InChIKey: QQLAILZYVBPMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.050634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6564956
• LogD (pH = 7.4): 2.5727913
• Log P: 2.65769
• 摩尔折射率: 110.2095 cm^3
• 极化性: 36.827297 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4