N-[4-(butan-2-yl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 754268
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CCN(CC(=O)Nc3ccc(cc3)C(CC)C)CC2)nc[nH]n1
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CN1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-14(2)15-4-6-16(7-5-15)22-17(26)12-24-8-10-25(11-9-24)19(27)18-20-13-21-23-18/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: CCLXUNAAJOMAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(butan-2-yl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[4-(sec-butyl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-(4-sec-butylphenyl)-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.226414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9542779
• LogD (pH = 7.4): 1.9843812
• Log P: 2.0448318
• 摩尔折射率: 106.656 cm^3
• 极化性: 39.048008 Å^3
• 极化表面积: 94.22 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: 2.42
• LOG S: -3.96
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6