2-(phenylamino)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 672461
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)C(Nc2ccccc2)CC)Cc2c([nH]nc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cn[nH]2)Nc1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-2-14(18-13-6-4-3-5-7-13)16(21)20-9-8-15-12(11-20)10-17-19-15/h3-7,10,14,18H,2,8-9,11H2,1H3,(H,17,19)
• InChIKey: KIJXWIUMSUWUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 2-(phenylamino)-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• 别名: N-[1-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)propyl]aniline

理论计算性质

JChem

• Acid pKa: 12.9759445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4149919
• LogD (pH = 7.4): 1.4155406
• Log P: 1.4155487
• 摩尔折射率: 84.5674 cm^3
• 极化性: 31.235672 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3