N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 388639
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1(c2ncc(C(=O)N(Cc3cc(no3)c3ccccc3)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c1-24(11-16-9-17(23-27-16)14-5-3-2-4-6-14)19(26)15-7-8-18(20-10-15)25-12-21-22-13-25/h2-10,12-13H,11H2,1H3
• InChIKey: OKKVAKCAFDELQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4924226
• LogD (pH = 7.4): 1.4928263
• Log P: 1.4928315
• 摩尔折射率: 111.9473 cm^3
• 极化性: 38.01164 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5