3,5-dimethyl-1-(3-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propyl)-1H-pyrazole

• ChemBase编号: 839766
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12c([nH]nc1/C=C/c1ccccc1)CCN(C2)CCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-17-15-18(2)27(25-17)13-6-12-26-14-11-22-20(16-26)21(23-24-22)10-9-19-7-4-3-5-8-19/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,23,24)/b10-9+
• InChIKey: JPVZBEUMFVYTTA-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(3-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(3-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propyl)pyrazole
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[(E)-2-phenylvinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.420355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45009863
• LogD (pH = 7.4): 2.2262228
• Log P: 3.143989
• 摩尔折射率: 124.1923 cm^3
• 极化性: 41.948116 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.58
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6