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

• ChemBase编号: 587330
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c22-12-10-20(26)25-13-11-19-18(14-25)21(24-23-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9H,10-14,22H2,(H,23,24)
• InChIKey: PDGAQJKLEKIYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-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-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)-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 14.064819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76404977
• LogD (pH = 7.4): 0.4587832
• Log P: 2.170093
• 摩尔折射率: 103.8163 cm^3
• 极化性: 42.18058 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: 2.71
• LOG S: -4.04
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4