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

• ChemBase编号: 412267
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(ncc(c1)C1=CCN(CCn2nccc2)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncc(c1)C1=CCN(CC1)CCn1cccn1
• InChI: InChI=1S/C21H25N5/c1-17-4-5-21(18(2)14-17)26-16-20(15-23-26)19-6-10-24(11-7-19)12-13-25-9-3-8-22-25/h3-6,8-9,14-16H,7,10-13H2,1-2H3
• InChIKey: BLMHPJGEKYQHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1641533
• LogD (pH = 7.4): 2.934187
• Log P: 3.6926622
• 摩尔折射率: 118.9062 cm^3
• 极化性: 40.808132 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.74
• LOG S: -3.92
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5