{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 678671
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: n1(nc(c(c1C)CN(CCCc1n(ccn1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1c(C)nn(c1C)c1ccc(cc1)F)CCCc1nccn1C
• InChI: InChI=1S/C20H26FN5/c1-15-19(14-24(3)12-5-6-20-22-11-13-25(20)4)16(2)26(23-15)18-9-7-17(21)8-10-18/h7-11,13H,5-6,12,14H2,1-4H3
• InChIKey: QNAHKYNTAIUDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9179304
• LogD (pH = 7.4): 1.4426523
• Log P: 2.902614
• 摩尔折射率: 104.1655 cm^3
• 极化性: 39.39966 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.37
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7