N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 620016
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c2c(c(c1C)CC(=O)NC(c1ncn[nH]1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1ncn[nH]1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-12(2)10-26-14(4)15(19-16(26)8-21(5,6)9-17(19)27)7-18(28)24-13(3)20-22-11-23-25-20/h11-13H,7-10H2,1-6H3,(H,24,28)(H,22,23,25)
• InChIKey: MSCDOBRXLRFGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[1-(2H-1,2,4-triazol-3-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.223642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4174004
• LogD (pH = 7.4): 2.3591166
• Log P: 2.4182591
• 摩尔折射率: 111.2528 cm^3
• 极化性: 41.5611 Å^3
• 极化表面积: 92.67 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.98
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5