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

• ChemBase编号: 575475
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(nc(c2n(ncc2)C)on1)c1c2c(CN(C(=O)c3[nH]ccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccnn1C)CCN(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H19N7O2/c1-12-17(18-24-19(29-25-18)16-5-8-23-26(16)2)14-6-9-27(11-13(14)10-22-12)20(28)15-4-3-7-21-15/h3-5,7-8,10,21H,6,9,11H2,1-2H3
• InChIKey: YKAVFMRDNCUICZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2684375
• LogD (pH = 7.4): 1.2914355
• Log P: 1.2917373
• 摩尔折射率: 139.8326 cm^3
• 极化性: 40.39214 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.84
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 3