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

• ChemBase编号: 537150
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: n1c(c(cn1c1ccccc1)CNCCCc1cnccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C25H25FN4O/c1-31-22-11-12-23(24(26)15-22)25-20(18-30(29-25)21-9-3-2-4-10-21)17-28-14-6-8-19-7-5-13-27-16-19/h2-5,7,9-13,15-16,18,28H,6,8,14,17H2,1H3
• InChIKey: SSWQTSNIDCMEJQ-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}[3-(pyridin-3-yl)propyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[3-(pyridin-3-yl)propyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-(3-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.423791
• LogD (pH = 7.4): 2.5972068
• Log P: 4.8755503
• 摩尔折射率: 120.9232 cm^3
• 极化性: 48.067314 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.86
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8