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

• ChemBase编号: 777086
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C21H19N5O2/c27-21(16-12-22-26-10-5-4-8-20(16)26)25-11-9-18-17(13-25)19(24-23-18)14-28-15-6-2-1-3-7-15/h1-8,10,12H,9,11,13-14H2,(H,23,24)
• InChIKey: JCVQONBVDCPXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(phenoxymethyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(phenoxymethyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(phenoxymethyl)-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): 2.2092674
• LogD (pH = 7.4): 2.209288
• Log P: 2.2092943
• 摩尔折射率: 117.0008 cm^3
• 极化性: 40.091225 Å^3
• 极化表面积: 75.52 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: 2.49
• LOG S: -4.05
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4