1-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 561045
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1cc(C(=O)NC(c2ncnn2CC)C)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C18H22N6O2/c1-5-23-9-14(15(25)13-8-7-11(3)21-17(13)23)18(26)22-12(4)16-19-10-20-24(16)6-2/h7-10,12H,5-6H2,1-4H3,(H,22,26)
• InChIKey: LAEZPYCSJLMVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: 1-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.363072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0533539
• LogD (pH = 7.4): 1.1184521
• Log P: 1.1193542
• 摩尔折射率: 110.803 cm^3
• 极化性: 36.510742 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5