{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 442065
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: n1(nc(cc1C)C)c1c(CN(Cc2c(nn(c2)CC)C)C)cc(cc1)F
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1cc(F)ccc1n1nc(cc1C)C)C)C
• InChI: InChI=1S/C20H26FN5/c1-6-25-13-18(16(4)23-25)12-24(5)11-17-10-19(21)7-8-20(17)26-15(3)9-14(2)22-26/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: FUPPQBKGRQJHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}[(1-ethyl-3-methylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9508741
• LogD (pH = 7.4): 2.6516552
• Log P: 3.114606
• 摩尔折射率: 115.7761 cm^3
• 极化性: 39.38765 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.66
• LOG S: -3.91
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6