3-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: 437815
• 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(CN)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-15(13-23)22(27)26-12-11-20-19(14-26)21(25-24-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,15H,11-14,23H2,1H3,(H,24,25)
• InChIKey: ZOTXLQQKDFBBJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22442691
• LogD (pH = 7.4): 0.98612314
• Log P: 2.7130792
• 摩尔折射率: 108.3908 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4