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

• ChemBase编号: 492621
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(n1)CC(=O)N)c1c2c(ccc1)CCC2)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1c1cccc2c1CCC2)CC(=O)N)C
• InChI: InChI=1S/C19H18N6O/c1-24-11-12(10-20)8-16(24)19-22-18(9-17(21)26)23-25(19)15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8,11H,2,4,6,9H2,1H3,(H2,21,26)
• InChIKey: CUGLDQLIDGYFQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8667634
• LogD (pH = 7.4): 2.8667681
• Log P: 2.8667681
• 摩尔折射率: 109.6219 cm^3
• 极化性: 37.617374 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4