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

• ChemBase编号: 586894
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1Cc2c(C1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-24-26(22(28)25(16)12-11-17-7-3-2-4-8-17)15-21(27)23-20-13-18-9-5-6-10-19(18)14-20/h2-10,20H,11-15H2,1H3,(H,23,27)
• InChIKey: CTQKXZRADPDEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9081347
• LogD (pH = 7.4): 2.9081347
• Log P: 2.9081347
• 摩尔折射率: 107.4775 cm^3
• 极化性: 41.156246 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6