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

• ChemBase编号: 689310
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)CC)c2n(nc1)cccc2
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-15-6-8-16(9-7-15)21-18-14-26(12-10-19(18)24-25-21)22(28)17-13-23-27-11-4-3-5-20(17)27/h3-9,11,13H,2,10,12,14H2,1H3,(H,24,25)
• InChIKey: PVWLDDNMNUWXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-ethylphenyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-ethylphenyl)-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: 14.097006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5519753
• LogD (pH = 7.4): 3.552085
• Log P: 3.5520864
• 摩尔折射率: 120.8536 cm^3
• 极化性: 42.55664 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.27
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3