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

• ChemBase编号: 607229
• 分子式: C25H32F2N4O
• 平均质量: 442.5445864
• 单一同位素质量: 442.2544181
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)OC)CN(CC)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCN(Cc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)ccc1OC)CC
• InChI: InChI=1S/C25H32F2N4O/c1-6-30(7-2)16-20-12-19(8-11-25(20)32-5)14-28-17(3)22-15-29-31(18(22)4)24-10-9-21(26)13-23(24)27/h8-13,15,17,28H,6-7,14,16H2,1-5H3
• InChIKey: SWFPGDLVJWRTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: ({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-{3-[(diethylamino)methyl]-4-methoxybenzyl}-1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9477127
• LogD (pH = 7.4): 2.4457686
• Log P: 4.740768
• 摩尔折射率: 126.7847 cm^3
• 极化性: 48.35878 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.33
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6