[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 730265
• 分子式: C26H30FN5O
• 平均质量: 447.5477032
• 单一同位素质量: 447.24343883
• SMILES: n1(nc(c(c1)CN(CCc1c([nH]nc1C)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CCc1c(C)n[nH]c1C)C)c1ccccc1C
• InChI: InChI=1S/C26H30FN5O/c1-17-8-6-7-9-24(17)32-16-21(15-31(4)13-12-22-18(2)28-29-19(22)3)26(30-32)20-10-11-25(33-5)23(27)14-20/h6-11,14,16H,12-13,15H2,1-5H3,(H,28,29)
• InChIKey: ZNTPBCJLRQYULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9500457
• LogD (pH = 7.4): 3.5163293
• Log P: 5.1802387
• 摩尔折射率: 132.2436 cm^3
• 极化性: 51.035812 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 16.27858

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.92
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7