2-(2-methyl-1H-indol-3-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 343835
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Cc1c([nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C18H23N5O/c1-11(2)23-10-19-22-18(23)13(4)21-17(24)9-15-12(3)20-16-8-6-5-7-14(15)16/h5-8,10-11,13,20H,9H2,1-4H3,(H,21,24)
• InChIKey: IIUJLRWWIGXVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.2242985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6104858
• LogD (pH = 7.4): 1.6105901
• Log P: 1.610592
• 摩尔折射率: 95.9893 cm^3
• 极化性: 36.837517 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5