[(2-fluorophenyl)methyl](1-methoxypropan-2-yl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 536744
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(F)cccc1)C(COC)C
• Canonical SMILES: COCC(N(Cc1ccccc1F)Cc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C19H26FN3O/c1-5-10-23-13-18(16(3)21-23)12-22(15(2)14-24-4)11-17-8-6-7-9-19(17)20/h5-9,13,15H,1,10-12,14H2,2-4H3
• InChIKey: SXCLZWHIWHXVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](1-methoxypropan-2-yl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl](1-methoxypropan-2-yl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-fluorobenzyl)-1-methoxypropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8643067
• LogD (pH = 7.4): 3.2749734
• Log P: 3.4418972
• 摩尔折射率: 107.5496 cm^3
• 极化性: 36.6837 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.48
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9