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

• ChemBase编号: 482433
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1nc(nn1c1ccc2c(c1)CCC2)CC(=O)N)Cc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-26(13-15-4-3-9-23-12-15)14-21-24-20(11-19(22)28)25-27(21)18-8-7-16-5-2-6-17(16)10-18/h3-4,7-10,12H,2,5-6,11,13-14H2,1H3,(H2,22,28)
• InChIKey: JAIVSVBTVVCIPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.65229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8786142
• LogD (pH = 7.4): 2.4039197
• Log P: 2.417137
• 摩尔折射率: 109.5911 cm^3
• 极化性: 41.790855 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.54
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7