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

• ChemBase编号: 780820
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncccc2C)C1)COc1ccccc1
• Canonical SMILES: Cc1cccnc1C(=O)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C20H20N4O2/c1-14-6-5-10-21-19(14)20(25)24-11-9-17-16(12-24)18(23-22-17)13-26-15-7-3-2-4-8-15/h2-8,10H,9,11-13H2,1H3,(H,22,23)
• InChIKey: APKXAWKCEDQVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.231479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3608894
• LogD (pH = 7.4): 2.3609495
• Log P: 2.3609564
• 摩尔折射率: 99.5932 cm^3
• 极化性: 37.337334 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4