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

• ChemBase编号: 652053
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1c(c(cn1c1ccccc1)CNCCc1cn(nc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C23H24FN5O/c1-28-15-17(13-26-28)10-11-25-14-18-16-29(19-6-4-3-5-7-19)27-23(18)21-9-8-20(30-2)12-22(21)24/h3-9,12-13,15-16,25H,10-11,14H2,1-2H3
• InChIKey: HEWNQDCIKFVQPP-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}[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90003043
• LogD (pH = 7.4): 1.9761549
• Log P: 4.076514
• 摩尔折射率: 127.3825 cm^3
• 极化性: 45.66724 Å^3
• 极化表面积: 56.9 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: 3.58
• LOG S: -5.67
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7