{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine

• ChemBase编号: 752772
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(n(ncc1)C)C(NCc1c(n[nH]c1)c1ccc(cc1)F)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5O/c1-23-16(7-8-21-23)15(11-24-2)19-9-13-10-20-22-17(13)12-3-5-14(18)6-4-12/h3-8,10,15,19H,9,11H2,1-2H3,(H,20,22)
• InChIKey: AZPQNLVCEKPWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11095901
• LogD (pH = 7.4): 1.7398046
• Log P: 2.096682
• 摩尔折射率: 102.0812 cm^3
• 极化性: 35.47256 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.26
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7