2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]acetamide

• ChemBase编号: 721632
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(c2c(c(c1C)CC(=O)NC(Cn1ncnc1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-16(12-27-15-24-14-25-27)26-22(30)11-19-17(2)28(13-18-7-4-3-5-8-18)20-9-6-10-21(29)23(19)20/h3-5,7-8,14-16H,6,9-13H2,1-2H3,(H,26,30)
• InChIKey: PJRFDHJJAGZXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.176145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2866929
• LogD (pH = 7.4): 2.286928
• Log P: 2.286931
• 摩尔折射率: 128.3878 cm^3
• 极化性: 43.783257 Å^3
• 极化表面积: 81.81 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.5
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7