3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 385090
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c([nH]nc1CCC(=O)NCc1c(Oc2cnc(cc2)C)nccc1)N
• Canonical SMILES: O=C(CCc1n[nH]c(n1)N)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C17H19N7O2/c1-11-4-5-13(10-20-11)26-16-12(3-2-8-19-16)9-21-15(25)7-6-14-22-17(18)24-23-14/h2-5,8,10H,6-7,9H2,1H3,(H,21,25)(H3,18,22,23,24)
• InChIKey: DUFIQXAQYBPEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.454862
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.66642565
• LogD (pH = 7.4): 0.79838604
• Log P: 0.8364863
• 摩尔折射率: 96.7744 cm^3
• 极化性: 35.894066 Å^3
• 极化表面积: 131.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.58
• 极化表面积: 131.7 Å^2
• 可自由旋转的化学键: 7