2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 569157
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N[C@H](c2ncccc2C)C)cc1
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H20N6O/c1-12-5-4-10-19-18(12)13(2)20-17(25)11-15-6-8-16(9-7-15)24-14(3)21-22-23-24/h4-10,13H,11H2,1-3H3,(H,20,25)/t13-/m0/s1
• InChIKey: CZKDGVQCTZYZIZ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.810696
• LogD (pH = 7.4): 1.8580335
• Log P: 1.8586749
• 摩尔折射率: 96.9287 cm^3
• 极化性: 36.4485 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.09
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5