N-[4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase编号: 465671
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C(c1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C20H19N7O/c1-14(16-5-9-19(10-6-16)27-13-21-12-22-27)26-11-20(24-25-26)17-3-7-18(8-4-17)23-15(2)28/h3-14H,1-2H3,(H,23,28)
• InChIKey: BDHCFWTVXXJMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(1-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-1,2,3-triazol-4-yl)phenyl]acetamide
• 别名: N-[4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.91052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8312643
• LogD (pH = 7.4): 2.8313618
• Log P: 2.8313632
• 摩尔折射率: 119.5128 cm^3
• 极化性: 41.480164 Å^3
• 极化表面积: 90.52 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: 1.77
• LOG S: -3.43
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5