2-[1-(2,3-dimethylphenyl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 503374
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(nc(n1)CC(=O)N)c1oc(cc1)Cn1nccc1)c1c(c(ccc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(o1)Cn1cccn1)c1cccc(c1C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-5-3-6-16(14(13)2)26-20(23-19(24-26)11-18(21)27)17-8-7-15(28-17)12-25-10-4-9-22-25/h3-10H,11-12H2,1-2H3,(H2,21,27)
• InChIKey: QAACCXCBJQRAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethylphenyl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dimethylphenyl)-5-[5-(pyrazol-1-ylmethyl)furan-2-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dimethylphenyl)-5-[5-(1H-pyrazol-1-ylmethyl)-2-furyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.753567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.927907
• LogD (pH = 7.4): 2.9280243
• Log P: 2.9280257
• 摩尔折射率: 127.3529 cm^3
• 极化性: 40.252663 Å^3
• 极化表面积: 104.76 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 6