2-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,8-naphthyridine

• ChemBase编号: 489860
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc3ncccc3cc2)C1)COc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C22H19N5O2/c28-22(19-9-8-15-5-4-11-23-21(15)24-19)27-12-10-18-17(13-27)20(26-25-18)14-29-16-6-2-1-3-7-16/h1-9,11H,10,12-14H2,(H,25,26)
• InChIKey: MBHPWEFEROOFIE-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]-1,8-naphthyridine
• IUPAC传统名: 2-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,8-naphthyridine
• 别名: 2-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,8-naphthyridine

理论计算性质

JChem

• Acid pKa: 12.231479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3301756
• LogD (pH = 7.4): 2.3301878
• Log P: 2.3301945
• 摩尔折射率: 110.0461 cm^3
• 极化性: 41.516014 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.55
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4