4-amino-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 492924
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCN)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NCCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-13-4-7-21(27)26-14-12-20-19(15-26)22(25-24-20)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15,23H2,(H,24,25)
• InChIKey: SIWOOMYZSSLVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 4-amino-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• 别名: 4-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutan-1-amine

理论计算性质

JChem

• Acid pKa: 14.064851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55959445
• LogD (pH = 7.4): 6.10521E-4
• Log P: 2.4587543
• 摩尔折射率: 108.5713 cm^3
• 极化性: 44.0276 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5