{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 372296
• 分子式: C18H21F2N5
• 平均质量: 345.3896464
• 单一同位素质量: 345.17650214
• SMILES: n1(c(c(cn1)C(NCCCn1nccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCCCn1cccn1)C
• InChI: InChI=1S/C18H21F2N5/c1-13(21-7-3-9-24-10-4-8-22-24)16-12-23-25(14(16)2)18-6-5-15(19)11-17(18)20/h4-6,8,10-13,21H,3,7,9H2,1-2H3
• InChIKey: XVPARSQLOSQQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32906762
• LogD (pH = 7.4): 0.9162076
• Log P: 2.808494
• 摩尔折射率: 105.5268 cm^3
• 极化性: 35.553017 Å^3
• 极化表面积: 47.67 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: 3.24
• LOG S: -5.0
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7