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

• ChemBase编号: 457554
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: S(=O)(=O)(c1ncccc1)CCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C17H17FN4O2S/c18-15-6-4-13(5-7-15)17-14(12-21-22-17)11-19-9-10-25(23,24)16-3-1-2-8-20-16/h1-8,12,19H,9-11H2,(H,21,22)
• InChIKey: VFPUALWBQCBZPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16751969
• LogD (pH = 7.4): 1.5581783
• Log P: 2.18256
• 摩尔折射率: 93.7266 cm^3
• 极化性: 37.62922 Å^3
• 极化表面积: 87.74 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: 2.32
• LOG S: -2.8
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7