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

• ChemBase编号: 587439
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CCN(CC(=O)NC(c3ccc(cc3)C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H24N6O2/c1-13-3-5-15(6-4-13)14(2)21-16(25)11-23-7-9-24(10-8-23)18(26)17-19-12-20-22-17/h3-6,12,14H,7-11H2,1-2H3,(H,21,25)(H,19,20,22)
• InChIKey: RPWBKEFLAJHBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.226679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7942245
• LogD (pH = 7.4): 0.92406476
• Log P: 0.9862755
• 摩尔折射率: 100.3784 cm^3
• 极化性: 37.22226 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5