2-[1-(5-chloro-2-methoxyphenyl)-5-(4-cyano-1-methyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 354635
• 分子式: C17H15ClN6O2
• 平均质量: 370.793
• 单一同位素质量: 370.09450143
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(ccc1OC)Cl)c1n(cc(c1)C#N)C
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1cc(cn1C)C#N)CC(=O)N)Cl
• InChI: InChI=1S/C17H15ClN6O2/c1-23-9-10(8-19)5-13(23)17-21-16(7-15(20)25)22-24(17)12-6-11(18)3-4-14(12)26-2/h3-6,9H,7H2,1-2H3,(H2,20,25)
• InChIKey: YOEMJLLWMRKPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(4-cyano-1-methyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(4-cyano-1-methyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.266631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2854488
• LogD (pH = 7.4): 2.2854533
• Log P: 2.2854536
• 摩尔折射率: 108.0087 cm^3
• 极化性: 37.393795 Å^3
• 极化表面积: 111.75 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: 1.56
• LOG S: -3.5
• 极化表面积: 111.75 Å^2
• 可自由旋转的化学键: 5