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

• ChemBase编号: 329775
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(c2nc(C(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)ccc2)cnnc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C17H18N6O3/c1-11-5-13(26-22-11)6-12-7-25-8-15(12)21-17(24)14-3-2-4-16(20-14)23-9-18-19-10-23/h2-5,9-10,12,15H,6-8H2,1H3,(H,21,24)/t12-,15+/m1/s1
• InChIKey: IDZUTAYJUFIUOS-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.043501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16826496
• LogD (pH = 7.4): -0.16815914
• Log P: -0.16815777
• 摩尔折射率: 104.7698 cm^3
• 极化性: 34.423576 Å^3
• 极化表面积: 107.96 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: 7
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.32
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 5