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

• ChemBase编号: 596590
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: n1(c(c(cn1)C(NCc1oc(cc1)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1ccc(o1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H21F2N3O/c1-4-15-6-7-16(25-15)10-22-12(2)17-11-23-24(13(17)3)19-8-5-14(20)9-18(19)21/h5-9,11-12,22H,4,10H2,1-3H3
• InChIKey: VQXSREPJBWVPGC-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-ethylfuran-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(5-ethylfuran-2-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(5-ethyl-2-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.051898
• LogD (pH = 7.4): 3.6758978
• Log P: 4.025757
• 摩尔折射率: 94.3462 cm^3
• 极化性: 35.60773 Å^3
• 极化表面积: 42.99 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.47
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5