N-[(5-methylfuran-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 473312
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1(c2cc(C(=O)NCc3oc(cc3)C)ccn2)cnnc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C14H13N5O2/c1-10-2-3-12(21-10)7-16-14(20)11-4-5-15-13(6-11)19-8-17-18-9-19/h2-6,8-9H,7H2,1H3,(H,16,20)
• InChIKey: WGDLLMBMESNGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.335395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21101359
• LogD (pH = 7.4): 0.21133703
• Log P: 0.21134119
• 摩尔折射率: 88.5075 cm^3
• 极化性: 27.922136 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.62
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4