2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 591769
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)N(CC(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(CN(C(=O)Cc1n[nH]c(n1)NC(=O)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-14(2)13-24(11-7-10-16-8-5-4-6-9-16)18(26)12-17-21-19(23-22-17)20-15(3)25/h4-10,14H,11-13H2,1-3H3,(H2,20,21,22,23,25)/b10-7+
• InChIKey: RZBWRVGKUDMMKS-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-[5-(acetylamino)-1H-1,2,4-triazol-3-yl]-N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 6.7962513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.315593
• LogD (pH = 7.4): 2.6825564
• Log P: 3.336394
• 摩尔折射率: 104.5153 cm^3
• 极化性: 38.351463 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8