4-(piperidin-1-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase编号: 407388
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc([nH]n1)CNC(=O)c1ccc(N2CCCCC2)cc1)c1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C19H21N7O/c27-19(14-4-6-15(7-5-14)26-10-2-1-3-11-26)22-13-17-23-18(25-24-17)16-12-20-8-9-21-16/h4-9,12H,1-3,10-11,13H2,(H,22,27)(H,23,24,25)
• InChIKey: JVWVOGQBPJSQSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7995251
• LogD (pH = 7.4): 1.7594217
• Log P: 1.8156909
• 摩尔折射率: 114.1301 cm^3
• 极化性: 38.644295 Å^3
• 极化表面积: 99.69 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: 1.9
• LOG S: -3.47
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5