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

• ChemBase编号: 485706
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNC(COC)CC)c1ccc(cc1)OC
• Canonical SMILES: COCC(NCc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C22H26FN3O2/c1-4-19(15-27-2)24-13-17-14-26(20-8-10-21(28-3)11-9-20)25-22(17)16-6-5-7-18(23)12-16/h5-12,14,19,24H,4,13,15H2,1-3H3
• InChIKey: MQRVZQONLUTKMA-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-methoxybutan-2-yl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(1-methoxybutan-2-yl)amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxy-2-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4209794
• LogD (pH = 7.4): 2.7566528
• Log P: 4.5276413
• 摩尔折射率: 109.0978 cm^3
• 极化性: 43.796375 Å^3
• 极化表面积: 48.31 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: 4.63
• LOG S: -4.8
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6