N-(3-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,4-triazol-5-yl)acetamide

• ChemBase编号: 644147
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc(NC(=O)C)[nH]n1)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)Cc1n[nH]c(n1)NC(=O)C)C
• InChI: InChI=1S/C16H20N8O/c1-10(2)8-13-19-15(24(23-13)14-6-4-5-7-17-14)9-12-20-16(22-21-12)18-11(3)25/h4-7,10H,8-9H2,1-3H3,(H2,18,20,21,22,25)
• InChIKey: UEWBWYOKFZPTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,4-triazol-5-yl)acetamide
• IUPAC传统名: N-(5-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2H-1,2,4-triazol-3-yl)acetamide
• 别名: N-{3-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,4-triazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 7.3575435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0003557
• LogD (pH = 7.4): 2.6967385
• Log P: 3.0062325
• 摩尔折射率: 96.1726 cm^3
• 极化性: 34.460217 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.87
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6