[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 382135
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(n[nH]c1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H24FN5O/c1-5-25-13(3)16(12(2)24-25)11-21-9-15-10-22-23-19(15)14-6-7-18(26-4)17(20)8-14/h6-8,10,21H,5,9,11H2,1-4H3,(H,22,23)
• InChIKey: QMFOBEZDXLRVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.473931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1324534
• LogD (pH = 7.4): 1.5312814
• Log P: 2.6939576
• 摩尔折射率: 112.443 cm^3
• 极化性: 38.980045 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.74
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5