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

• ChemBase编号: 350877
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nc([nH]n1)CNC(=O)CCc1c[nH]c2c1cccc2)c1nccnc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H17N7O/c26-17(6-5-12-9-21-14-4-2-1-3-13(12)14)22-11-16-23-18(25-24-16)15-10-19-7-8-20-15/h1-4,7-10,21H,5-6,11H2,(H,22,26)(H,23,24,25)
• InChIKey: INTQLJMEWJKJND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.24683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.433144
• LogD (pH = 7.4): 1.3778583
• Log P: 1.4338999
• 摩尔折射率: 107.2984 cm^3
• 极化性: 38.1217 Å^3
• 极化表面积: 112.24 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: 3
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6