N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 544687
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1(c2nc(C(=O)NC3CCN(C(=O)c4occc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H18N6O3/c25-17(14-3-1-5-16(22-14)24-11-19-20-12-24)21-13-6-8-23(9-7-13)18(26)15-4-2-10-27-15/h1-5,10-13H,6-9H2,(H,21,25)
• InChIKey: XRUQVUQPZGQDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.079165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21906991
• LogD (pH = 7.4): -0.21896932
• Log P: -0.21896802
• 摩尔折射率: 108.766 cm^3
• 极化性: 35.687874 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4
• 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: -2.81
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4