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

• ChemBase编号: 402079
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: n1(nc(c(c1)CN(Cc1n(ccn1)CC)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1nccn1CC)C)c1ccccc1C
• InChI: InChI=1S/C25H28FN5O/c1-5-30-13-12-27-24(30)17-29(3)15-20-16-31(22-9-7-6-8-18(22)2)28-25(20)19-10-11-23(32-4)21(26)14-19/h6-14,16H,5,15,17H2,1-4H3
• InChIKey: YGSXWIJEVZLBDP-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)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.620194
• LogD (pH = 7.4): 4.7044334
• Log P: 4.791642
• 摩尔折射率: 125.9871 cm^3
• 极化性: 49.35498 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 4.5
• LOG S: -4.96
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6