6-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 648685
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1ncc(C(=O)NCCCc2ncccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1n[nH]c(=O)[nH]1)C)NCCCc1ccccn1
• InChI: InChI=1S/C18H21N7O2/c1-12(16-23-18(27)25-24-16)22-15-8-7-13(11-21-15)17(26)20-10-4-6-14-5-2-3-9-19-14/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,20,26)(H,21,22)(H2,23,24,25,27)
• InChIKey: JINABHLVEVOENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 8.383521
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.65205574
• LogD (pH = 7.4): 0.68085134
• Log P: 0.7213068
• 摩尔折射率: 100.8718 cm^3
• 极化性: 37.377663 Å^3
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.2
• LOG S: -2.06
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 8