2-({4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-3-methylpyridine

• ChemBase编号: 699596
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: n1(ncc(c1)C1=CCN(Cc2ncccc2C)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc(c1)C1=CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H26N4/c1-17-6-7-22(13-19(17)3)27-15-21(14-25-27)20-8-11-26(12-9-20)16-23-18(2)5-4-10-24-23/h4-8,10,13-15H,9,11-12,16H2,1-3H3
• InChIKey: GWWWGIOQJBAMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-3-methylpyridine
• IUPAC传统名: 2-({4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-3-methylpyridine
• 别名: 2-{[4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8563745
• LogD (pH = 7.4): 4.3490305
• Log P: 4.5647755
• 摩尔折射率: 112.8885 cm^3
• 极化性: 43.1394 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.29
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4