N-[(2-phenoxypyridin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 353643
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1(c2ncc(C(=O)NCc3c(Oc4ccccc4)nccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19(15-8-9-18(22-11-15)26-13-24-25-14-26)23-12-16-5-4-10-21-20(16)28-17-6-2-1-3-7-17/h1-11,13-14H,12H2,(H,23,27)
• InChIKey: OESUMPMQIBXHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(2-phenoxypyridin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.250906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8281232
• LogD (pH = 7.4): 1.8285993
• Log P: 1.8286055
• 摩尔折射率: 115.3643 cm^3
• 极化性: 38.67704 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6