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

• ChemBase编号: 679946
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1(c2ncc(C(=O)NCC3ON=C(C3)CC)cc2)cnnc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H16N6O2/c1-2-11-5-12(22-19-11)7-16-14(21)10-3-4-13(15-6-10)20-8-17-18-9-20/h3-4,6,8-9,12H,2,5,7H2,1H3,(H,16,21)
• InChIKey: WWNVVTDTPVNZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2422895
• LogD (pH = 7.4): 0.24782906
• Log P: 0.24790016
• 摩尔折射率: 91.3215 cm^3
• 极化性: 29.613495 Å^3
• 极化表面积: 94.29 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: 1
• Log P: 0.43
• LOG S: -1.76
• 极化表面积: 94.29 Å^2
• 可自由旋转的化学键: 5