{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine

• ChemBase编号: 337722
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: n1c(c(cn1c1ccccc1)CNCc1cnccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H21FN4O/c1-29-20-9-10-21(22(24)12-20)23-18(15-26-14-17-6-5-11-25-13-17)16-28(27-23)19-7-3-2-4-8-19/h2-13,16,26H,14-15H2,1H3
• InChIKey: XXWNTZKVFBIPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3204257
• LogD (pH = 7.4): 2.9878626
• Log P: 4.14232
• 摩尔折射率: 111.5672 cm^3
• 极化性: 44.451393 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.71
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6