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

• ChemBase编号: 818142
• 分子式: C20H25F2N5
• 平均质量: 373.4428064
• 单一同位素质量: 373.20780227
• SMILES: n1(c(c(cn1)C(NCc1c(n(nc1)CCC)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCCn1ncc(c1C)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H25F2N5/c1-5-8-26-14(3)16(11-24-26)10-23-13(2)18-12-25-27(15(18)4)20-7-6-17(21)9-19(20)22/h6-7,9,11-13,23H,5,8,10H2,1-4H3
• InChIKey: XOJVPERMIPEYBS-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}[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(5-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): 1.1770275
• LogD (pH = 7.4): 2.9078395
• Log P: 3.7501783
• 摩尔折射率: 115.6073 cm^3
• 极化性: 39.144035 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: 3.19
• LOG S: -5.99
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5