3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide

• ChemBase编号: 678417
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O/c19-15-5-3-13(4-6-15)18-14(11-22-24-18)10-21-9-7-17(25)23-16-2-1-8-20-12-16/h1-6,8,11-12,21H,7,9-10H2,(H,22,24)(H,23,25)
• InChIKey: QTMZMSYMYCDPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• 别名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.666957
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1201413
• LogD (pH = 7.4): 0.38479644
• Log P: 1.9431818
• 摩尔折射率: 94.8784 cm^3
• 极化性: 36.51274 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.23
• LOG S: -3.58
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7