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

• ChemBase编号: 762358
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(Cc1nccn1CC)C
• InChI: InChI=1S/C18H22FN5O/c1-4-24-8-7-20-17(24)12-23(2)11-14-10-21-22-18(14)13-5-6-16(25-3)15(19)9-13/h5-10H,4,11-12H2,1-3H3,(H,21,22)
• InChIKey: QJSDOQWKGBHATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.471792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2814373
• LogD (pH = 7.4): 2.4004822
• Log P: 2.4965866
• 摩尔折射率: 96.2716 cm^3
• 极化性: 37.305115 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.62
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5