{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)propyl]amine

• ChemBase编号: 365385
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O/c1-13(24-17-3-2-8-20-12-17)9-21-10-15-11-22-23-18(15)14-4-6-16(19)7-5-14/h2-8,11-13,21H,9-10H2,1H3,(H,22,23)
• InChIKey: HNIJBOFETHNSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)propyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yloxy)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.50359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3234534
• LogD (pH = 7.4): 1.0379262
• Log P: 2.8545084
• 摩尔折射率: 90.7881 cm^3
• 极化性: 35.993523 Å^3
• 极化表面积: 62.83 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: 2.87
• LOG S: -3.03
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7