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

• ChemBase编号: 394395
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nccc2)OC)C1)COc1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C20H20N4O3/c1-26-19-15(8-5-10-21-19)20(25)24-11-9-17-16(12-24)18(23-22-17)13-27-14-6-3-2-4-7-14/h2-8,10H,9,11-13H2,1H3,(H,22,23)
• InChIKey: GOARRQDGTKKFQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8983911
• LogD (pH = 7.4): 1.8984638
• Log P: 1.8984711
• 摩尔折射率: 101.7007 cm^3
• 极化性: 38.1036 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5