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

• ChemBase编号: 702453
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nc(on1)Cn1nc(cc1)C)c1c2c(CN(C(=O)NCC)CC2)cnc1C
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)Cn1ccc(n1)C)C
• InChI: InChI=1S/C19H23N7O2/c1-4-20-19(27)25-7-6-15-14(10-25)9-21-13(3)17(15)18-22-16(28-24-18)11-26-8-5-12(2)23-26/h5,8-9H,4,6-7,10-11H2,1-3H3,(H,20,27)
• InChIKey: LQNXJOSKULZMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1191323
• LogD (pH = 7.4): 1.1431278
• Log P: 1.1434424
• 摩尔折射率: 126.3998 cm^3
• 极化性: 39.20784 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: 0.49
• LOG S: -2.4
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4