5-(2-methoxy-5-methylbenzoyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 587233
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccc(c2)C)OC)C1)COc1ccccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-8-9-21(27-2)17(12-15)22(26)25-11-10-19-18(13-25)20(24-23-19)14-28-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: MDAVORWXZVRQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-5-methylbenzoyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2-methoxy-5-methylbenzoyl)-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2-methoxy-5-methylbenzoyl)-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.035091
• LogD (pH = 7.4): 3.035101
• Log P: 3.0351074
• 摩尔折射率: 108.5853 cm^3
• 极化性: 40.745728 Å^3
• 极化表面积: 67.45 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: 3.35
• LOG S: -4.82
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5