1-(3-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 334664
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(C(=O)C)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H23N3O2/c1-15(26)17-6-3-5-16(11-17)13-25-10-9-21-20(14-25)22(24-23-21)18-7-4-8-19(12-18)27-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: UTWUPSKRBXBHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.340542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5687759
• LogD (pH = 7.4): 2.9530911
• Log P: 3.10754
• 摩尔折射率: 107.8284 cm^3
• 极化性: 42.03935 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4