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

• ChemBase编号: 683391
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCc1nc(c[nH]1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCc1[nH]cc(n1)C
• InChI: InChI=1S/C23H24FN5O/c1-16-13-26-22(27-16)10-11-25-14-18-15-29(20-6-8-21(30-2)9-7-20)28-23(18)17-4-3-5-19(24)12-17/h3-9,12-13,15,25H,10-11,14H2,1-2H3,(H,26,27)
• InChIKey: IXXSNFVUCOOPNQ-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}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.023364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4702508
• LogD (pH = 7.4): 1.6747317
• Log P: 3.6830719
• 摩尔折射率: 115.2968 cm^3
• 极化性: 45.67229 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.55
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7