{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 462914
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: n1(nc(c(c1)CNCc1c(cncc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1ccncc1C)c1ccccc1C
• InChI: InChI=1S/C25H25FN4O/c1-17-6-4-5-7-23(17)30-16-21(15-28-14-20-10-11-27-13-18(20)2)25(29-30)19-8-9-24(31-3)22(26)12-19/h4-13,16,28H,14-15H2,1-3H3
• InChIKey: XRCPVVRGRJIIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2425773
• LogD (pH = 7.4): 3.8455648
• Log P: 5.1691628
• 摩尔折射率: 121.6496 cm^3
• 极化性: 47.978027 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.45
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6