2-[1-(2,3-dihydro-1H-inden-4-yl)-5-{5-[(dimethylamino)methyl]furan-2-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 591107
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc(n1)CC(=O)N)c1oc(cc1)CN(C)C)c1c2c(ccc1)CCC2
• Canonical SMILES: CN(Cc1ccc(o1)c1nc(nn1c1cccc2c1CCC2)CC(=O)N)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)12-14-9-10-17(27-14)20-22-19(11-18(21)26)23-25(20)16-8-4-6-13-5-3-7-15(13)16/h4,6,8-10H,3,5,7,11-12H2,1-2H3,(H2,21,26)
• InChIKey: ZIZYODNWOMDRTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09391947
• LogD (pH = 7.4): 1.6933173
• Log P: 2.7412436
• 摩尔折射率: 115.1784 cm^3
• 极化性: 40.247524 Å^3
• 极化表面积: 90.18 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: 2.39
• LOG S: -3.9
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 6