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

• ChemBase编号: 362616
• 分子式: C17H23F2N3
• 平均质量: 307.3814264
• 单一同位素质量: 307.18600419
• SMILES: n1(c(c(cn1)C(NC(CC)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCC(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CC
• InChI: InChI=1S/C17H23F2N3/c1-5-14(6-2)21-11(3)15-10-20-22(12(15)4)17-8-7-13(18)9-16(17)19/h7-11,14,21H,5-6H2,1-4H3
• InChIKey: XOZOYXUDSMCMEM-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}(pentan-3-yl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(pentan-3-yl)amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-pentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1452572
• LogD (pH = 7.4): 2.1215875
• Log P: 4.3373814
• 摩尔折射率: 85.8844 cm^3
• 极化性: 32.89162 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 4.54
• LOG S: -4.18
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4