N-[(1S)-3-methyl-1-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]butyl]acetamide

• ChemBase编号: 818385
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nc(n1)c1ccccc1)[C@@H](NC(=O)C)CC(C)C)c1ncccc1
• Canonical SMILES: CC(C[C@@H](c1nc(nn1c1ccccn1)c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)13-17(22-15(3)26)20-23-19(16-9-5-4-6-10-16)24-25(20)18-11-7-8-12-21-18/h4-12,14,17H,13H2,1-3H3,(H,22,26)/t17-/m0/s1
• InChIKey: UIOCQBVSJYCMCL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9943836
• LogD (pH = 7.4): 3.9944103
• Log P: 3.9944112
• 摩尔折射率: 112.5732 cm^3
• 极化性: 39.330826 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6