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

• ChemBase编号: 574637
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)C1CCCC1)c1c2c(CN(C(=O)c3c[nH]nc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCC1)CCN(C2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H22N6O2/c1-12-17(18-24-19(28-25-18)13-4-2-3-5-13)16-6-7-26(11-15(16)8-21-12)20(27)14-9-22-23-10-14/h8-10,13H,2-7,11H2,1H3,(H,22,23)
• InChIKey: HKWAFZKMCDIUEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.963265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1698167
• LogD (pH = 7.4): 2.19185
• Log P: 2.19333
• 摩尔折射率: 116.0431 cm^3
• 极化性: 39.048157 Å^3
• 极化表面积: 100.8 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: 1.89
• LOG S: -3.57
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3