2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 528412
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)Cn1nc(ccc1=O)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1nc(C)ccc1=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H20N6O2/c1-12-5-8-19(27)24(22-12)11-18-21-17(10-16(20)26)23-25(18)15-7-6-13-3-2-4-14(13)9-15/h5-9H,2-4,10-11H2,1H3,(H2,20,26)
• InChIKey: KVVPZLRWEAJTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxopyridazin-1(6H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.500591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.799692
• LogD (pH = 7.4): 1.7997359
• Log P: 1.7997365
• 摩尔折射率: 102.4814 cm^3
• 极化性: 38.077374 Å^3
• 极化表面积: 106.47 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: 0.56
• LOG S: -2.33
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5