1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 726898
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(ncc(c1)C1=CCN(CCc2c([nH]nc2C)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1[nH]nc(c1CCN1CCC(=CC1)c1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H27N5/c1-16-6-4-5-7-22(16)27-15-20(14-23-27)19-8-11-26(12-9-19)13-10-21-17(2)24-25-18(21)3/h4-8,14-15H,9-13H2,1-3H3,(H,24,25)
• InChIKey: YXZBXPHFXXGAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 16.278452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8476064
• LogD (pH = 7.4): 2.6184452
• Log P: 3.5979097
• 摩尔折射率: 113.6688 cm^3
• 极化性: 42.573395 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.79
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5