2-cyclopentyl-2-phenyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 508982
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc([nH]n1)CNC(=O)C(c1ccccc1)C1CCCC1)c1nccnc1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C20H22N6O/c27-20(18(15-8-4-5-9-15)14-6-2-1-3-7-14)23-13-17-24-19(26-25-17)16-12-21-10-11-22-16/h1-3,6-7,10-12,15,18H,4-5,8-9,13H2,(H,23,27)(H,24,25,26)
• InChIKey: QCWZLPIUXKIIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-2-phenyl-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-cyclopentyl-2-phenyl-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.24682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5285816
• LogD (pH = 7.4): 2.4732947
• Log P: 2.5293374
• 摩尔折射率: 112.7348 cm^3
• 极化性: 39.55708 Å^3
• 极化表面积: 96.45 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: 2.45
• LOG S: -3.94
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6