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

• ChemBase编号: 444678
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: n1(c(c(cn1)C(NCc1c(nn(c1)CCC)C)C)C)c1cc(F)ccc1
• Canonical SMILES: CCCn1nc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)C
• InChI: InChI=1S/C20H26FN5/c1-5-9-25-13-17(14(2)24-25)11-22-15(3)20-12-23-26(16(20)4)19-8-6-7-18(21)10-19/h6-8,10,12-13,15,22H,5,9,11H2,1-4H3
• InChIKey: NBUKVUOHDOCPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9829881
• LogD (pH = 7.4): 2.7152474
• Log P: 3.5392852
• 摩尔折射率: 114.8327 cm^3
• 极化性: 39.46937 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: 2.99
• LOG S: -5.77
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5