6-(3-propyl-1H-pyrazole-5-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 392936
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C15H18N4O/c1-2-4-12-9-14(18-17-12)15(20)19-8-6-13-11(10-19)5-3-7-16-13/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,17,18)
• InChIKey: PCTANOHGZFFDEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.763566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3254399
• LogD (pH = 7.4): 1.3462833
• Log P: 1.3484106
• 摩尔折射率: 77.5016 cm^3
• 极化性: 28.910736 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3