N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 726284
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N[C@H](c1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-4-9-18-24-26(17-11-6-5-7-12-17)21(28)25(18)14-19(27)23-16(3)20-15(2)10-8-13-22-20/h5-8,10-13,16H,4,9,14H2,1-3H3,(H,23,27)/t16-/m0/s1
• InChIKey: POPSKBUZMUVQKC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 106.2366 cm^3
• 极化性: 40.893333 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.147924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2077549
• LogD (pH = 7.4): 3.25509
• Log P: 3.2557316

Provided by Chembridge

• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.0