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

• ChemBase编号: 397825
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(OC)(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H25N3O2/c1-23(2,28-3)22(27)26-14-13-20-19(15-26)21(25-24-20)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,24,25)
• InChIKey: VIUMEDCYOAORAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-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-methoxy-2-methyl-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-(2-methoxy-2-methylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6845262
• LogD (pH = 7.4): 3.6846175
• Log P: 3.6846187
• 摩尔折射率: 111.4178 cm^3
• 极化性: 44.99952 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.87
• LOG S: -5.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4