6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 526191
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c(c(c3nc(on3)C)c(nc2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C)C
• InChI: InChI=1S/C21H24N6O2/c1-11-4-5-17-16(8-11)19(25-24-17)21(28)27-7-6-15-14(10-27)9-22-12(2)18(15)20-23-13(3)29-26-20/h9,11H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: CCIOALUVMFNPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 11.240778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0969207
• LogD (pH = 7.4): 2.1201558
• Log P: 2.1205225
• 摩尔折射率: 120.9264 cm^3
• 极化性: 40.731197 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.74
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 2