{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 772881
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1(nc(cc1C)C)c1c(CN(CCn2c(ncc2)C)C)cc(cc1)F
• Canonical SMILES: CN(Cc1cc(F)ccc1n1nc(cc1C)C)CCn1ccnc1C
• InChI: InChI=1S/C19H24FN5/c1-14-11-15(2)25(22-14)19-6-5-18(20)12-17(19)13-23(4)9-10-24-8-7-21-16(24)3/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: GQIORLYGPMEBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.96001154
• LogD (pH = 7.4): 1.3450284
• Log P: 2.5040863
• 摩尔折射率: 99.3012 cm^3
• 极化性: 37.55863 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.17
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6