4-methyl-3-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 489500
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1c(ccn1CCn1nc(cc1)C)c1cc(c2c(ccnc2)C)ccc1
• Canonical SMILES: Cc1ccn(n1)CCn1ccc(n1)c1cccc(c1)c1cnccc1C
• InChI: InChI=1S/C21H21N5/c1-16-6-9-22-15-20(16)18-4-3-5-19(14-18)21-8-11-26(24-21)13-12-25-10-7-17(2)23-25/h3-11,14-15H,12-13H2,1-2H3
• InChIKey: TXUIGNZBWZDCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 4-methyl-3-(3-{1-[2-(3-methylpyrazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 4-methyl-3-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.461933
• LogD (pH = 7.4): 3.7327528
• Log P: 3.738107
• 摩尔折射率: 125.33 cm^3
• 极化性: 41.67999 Å^3
• 极化表面积: 48.53 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: 3.28
• LOG S: -4.51
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5