N-[(1S)-1-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 779132
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(nc(n1)C)c1cc2c(cc1)CCC2)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1ccc2c(c1)CCC2)C)Cc1c[nH]cn1
• InChI: InChI=1S/C19H22N6O/c1-12-22-19(18(23-13(2)26)9-16-10-20-11-21-16)25(24-12)17-7-6-14-4-3-5-15(14)8-17/h6-8,10-11,18H,3-5,9H2,1-2H3,(H,20,21)(H,23,26)/t18-/m0/s1
• InChIKey: HPBJSMOKLBODHM-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.628958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.160967
• LogD (pH = 7.4): 1.9744374
• Log P: 2.0266616
• 摩尔折射率: 99.8335 cm^3
• 极化性: 37.902252 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5