N-ethyl-5-[5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 403406
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(nc(c2c(n(nc2)CC)C)on1)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1cnn(c1C)CC)C
• InChI: InChI=1S/C20H25N7O2/c1-5-21-20(28)26-8-7-15-14(11-26)9-22-12(3)17(15)18-24-19(29-25-18)16-10-23-27(6-2)13(16)4/h9-10H,5-8,11H2,1-4H3,(H,21,28)
• InChIKey: FEPVTBCNHBOLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-ethyl-5-[5-(1-ethyl-5-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-ethyl-5-[5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5847751
• LogD (pH = 7.4): 1.607837
• Log P: 1.6081395
• 摩尔折射率: 142.8686 cm^3
• 极化性: 41.72807 Å^3
• 极化表面积: 101.97 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: 1.24
• LOG S: -3.14
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4