3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(1,2,3,4-tetrahydroquinolin-1-yl)propanamide

• ChemBase编号: 514735
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: N1(NC(=O)CCc2nnc([nH]2)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(NN1CCCc2c1cccc2)CCc1nnc([nH]1)C
• InChI: InChI=1S/C15H19N5O/c1-11-16-14(18-17-11)8-9-15(21)19-20-10-4-6-12-5-2-3-7-13(12)20/h2-3,5,7H,4,6,8-10H2,1H3,(H,19,21)(H,16,17,18)
• InChIKey: MSINAXVXKJZXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(1,2,3,4-tetrahydroquinolin-1-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-quinolin-1-yl)-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide
• 别名: N-(3,4-dihydro-1(2H)-quinolinyl)-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.673175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.790934
• LogD (pH = 7.4): 0.79173356
• Log P: 0.7919501
• 摩尔折射率: 92.2224 cm^3
• 极化性: 30.217585 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.12
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4