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

• ChemBase编号: 654093
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(n[nH]c2CCN(C(=O)C(COC)(C)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C24H27N3O2/c1-24(2,16-29-3)23(28)27-14-13-21-20(15-27)22(26-25-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,25,26)
• InChIKey: NIDRUMLGUMOSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-methoxy-2,2-dimethyl-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 3-biphenyl-4-yl-5-(3-methoxy-2,2-dimethylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.019009
• LogD (pH = 7.4): 4.0191007
• Log P: 4.019102
• 摩尔折射率: 115.9855 cm^3
• 极化性: 46.84627 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.99
• LOG S: -5.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5