N-(furan-2-ylmethyl)-4-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}pyridine-2-carboxamide

• ChemBase编号: 394851
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: [nH]1c(=O)[nH]nc1CCNc1cc(C(=O)NCc2occc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)NCCc1n[nH]c(=O)[nH]1)NCc1ccco1
• InChI: InChI=1S/C15H16N6O3/c22-14(18-9-11-2-1-7-24-11)12-8-10(3-5-17-12)16-6-4-13-19-15(23)21-20-13/h1-3,5,7-8H,4,6,9H2,(H,16,17)(H,18,22)(H2,19,20,21,23)
• InChIKey: DGTBOMOEYFVPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]amino}pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.554914
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.22835833
• LogD (pH = 7.4): -0.17649804
• Log P: -0.1482787
• 摩尔折射率: 86.0074 cm^3
• 极化性: 31.529478 Å^3
• 极化表面积: 120.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.02
• LOG S: -2.89
• 极化表面积: 128.7 Å^2
• 可自由旋转的化学键: 7