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

• ChemBase编号: 438301
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1ncccc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1ccccn1)C)c1ccccc1
• InChI: InChI=1S/C24H23FN4O/c1-28(17-19-8-6-7-13-26-19)15-18-16-29(20-9-4-3-5-10-20)27-24(18)22-12-11-21(30-2)14-23(22)25/h3-14,16H,15,17H2,1-2H3
• InChIKey: BUEGNSJUUSUVHH-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}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.992552
• LogD (pH = 7.4): 4.427167
• Log P: 4.60684
• 摩尔折射率: 116.3397 cm^3
• 极化性: 46.297802 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 4.33
• LOG S: -4.81
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6