{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 343647
• 分子式: C24H24FN5O
• 平均质量: 417.4786632
• 单一同位素质量: 417.19648863
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNC(Cc1nccnc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNC(Cc1cnccn1)C
• InChI: InChI=1S/C24H24FN5O/c1-17(12-21-15-26-10-11-27-21)28-14-19-16-30(22-6-8-23(31-2)9-7-22)29-24(19)18-4-3-5-20(25)13-18/h3-11,13,15-17,28H,12,14H2,1-2H3
• InChIKey: MFMYOWFHYRRGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-pyrazinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5150072
• LogD (pH = 7.4): 1.7343273
• Log P: 3.6597073
• 摩尔折射率: 118.0063 cm^3
• 极化性: 47.145626 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.87
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7