N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 773514
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(nc(c(c1)CN(C1CCOCC1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN(C1CCOCC1)C
• InChI: InChI=1S/C23H25F2N3O/c1-16-5-3-4-6-20(16)23-17(14-27(2)19-9-11-29-12-10-19)15-28(26-23)22-8-7-18(24)13-21(22)25/h3-8,13,15,19H,9-12,14H2,1-2H3
• InChIKey: SEFKAVVHQHPJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4297773
• LogD (pH = 7.4): 2.774284
• Log P: 4.793548
• 摩尔折射率: 111.6761 cm^3
• 极化性: 43.797466 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.61
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5