2-amino-2-methyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 829639
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(N)(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-22(2,23)21(27)26-13-12-19-18(14-26)20(25-24-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14,23H2,1-2H3,(H,24,25)
• InChIKey: JPAONLKFUBXREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 1-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 14.064805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15413105
• LogD (pH = 7.4): 1.6818516
• Log P: 2.9346104
• 摩尔折射率: 108.3241 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.64
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3