3-(1-phenoxyethyl)-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 734830
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)C(Oc1ccccc1)C
• Canonical SMILES: O=C(c1cc2n(n1)cccc2)N1CCc2c(C1)c(n[nH]2)C(Oc1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-15(29-17-8-3-2-4-9-17)21-18-14-26(12-10-19(18)23-24-21)22(28)20-13-16-7-5-6-11-27(16)25-20/h2-9,11,13,15H,10,12,14H2,1H3,(H,23,24)
• InChIKey: DEISYHQJYWNIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-phenoxyethyl)-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(1-phenoxyethyl)-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1-phenoxyethyl)-5-(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.187191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1638932
• LogD (pH = 7.4): 3.1639018
• Log P: 3.163909
• 摩尔折射率: 121.1227 cm^3
• 极化性: 41.93305 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: 2.8
• LOG S: -4.42
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4