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

• ChemBase编号: 553029
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncccc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(COc1ccccc1)n[nH]2)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-19(17-8-4-5-10-20-17)23-11-9-16-15(12-23)18(22-21-16)13-25-14-6-2-1-3-7-14/h1-8,10H,9,11-13H2,(H,21,22)
• InChIKey: RNWPBHCXIUKEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(phenoxymethyl)-5-(pyridin-2-ylcarbonyl)-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): 1.8475034
• LogD (pH = 7.4): 1.8475285
• Log P: 1.8475351
• 摩尔折射率: 94.552 cm^3
• 极化性: 35.57283 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: 1.53
• LOG S: -2.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4