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

• ChemBase编号: 457469
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCc1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C22H26FN3O2/c1-15(2)28-18-6-4-16(5-7-18)10-11-24-13-17-14-25-26-22(17)20-9-8-19(27-3)12-21(20)23/h4-9,12,14-15,24H,10-11,13H2,1-3H3,(H,25,26)
• InChIKey: MQJZSGBFGQWYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[4-(propan-2-yloxy)phenyl]ethyl})amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-isopropoxyphenyl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-isopropoxyphenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.21034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2834884
• LogD (pH = 7.4): 2.2039406
• Log P: 4.482731
• 摩尔折射率: 109.4354 cm^3
• 极化性: 43.02259 Å^3
• 极化表面积: 59.17 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: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -4.46
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 7