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

• ChemBase编号: 390521
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4/c1-22-10-2-3-16(22)8-9-19-11-14-12-20-21-17(14)13-4-6-15(18)7-5-13/h4-7,12,16,19H,2-3,8-11H2,1H3,(H,20,21)
• InChIKey: MQDONIGXKAGVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2423189
• LogD (pH = 7.4): -0.81882644
• Log P: 2.555725
• 摩尔折射率: 88.0697 cm^3
• 极化性: 34.79528 Å^3
• 极化表面积: 43.95 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: 2
• Log P: 2.83
• LOG S: -2.81
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6