2-[5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase编号: 752376
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C18H16N4O2/c23-17-6-2-1-5-13(17)15-10-16(21-20-15)18(24)22-9-7-14-12(11-22)4-3-8-19-14/h1-6,8,10,23H,7,9,11H2,(H,20,21)
• InChIKey: GSOHGDUJVCUZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC传统名: 2-[5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1H-pyrazol-3-yl]phenol
• 别名: 2-[5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.801468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7783966
• LogD (pH = 7.4): 1.7844197
• Log P: 1.8014463
• 摩尔折射率: 90.4273 cm^3
• 极化性: 35.017338 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -0.62
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2