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

• ChemBase编号: 434372
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1cnn(c1)CC(C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H20N6O2/c1-13(10-24-12-19-11-23-24)17(25)22-8-15-4-3-7-20-18(15)26-16-6-5-14(2)21-9-16/h3-7,9,11-13H,8,10H2,1-2H3,(H,22,25)
• InChIKey: ONOFPBKRSWMWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.519447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7673185
• LogD (pH = 7.4): 0.90249205
• Log P: 0.9045451
• 摩尔折射率: 107.6575 cm^3
• 极化性: 36.582024 Å^3
• 极化表面积: 94.82 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: 1
• Log P: -0.11
• LOG S: -2.99
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7