{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride

• ChemBase编号: 144072
• 分子式: C11H13ClFN3
• 平均质量: 241.6924232
• 单一同位素质量: 241.07820333
• SMILES: CNCc1cnn(c1)c1ccc(cc1)F.Cl
• Canonical SMILES: CNCc1cnn(c1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H12FN3.ClH/c1-13-6-9-7-14-15(8-9)11-4-2-10(12)3-5-11;/h2-5,7-8,13H,6H2,1H3;1H
• InChIKey: SHVFAGKIZYSRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amine hydrochloride
• 别名: 1-[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine hydrochloride

登记号

• MDL号: MFCD18071216
• PubChem SID: 162238289
• PubChem CID: 53398853

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3043854
• LogD (pH = 7.4): 0.12254541
• Log P: 1.7601151
• 摩尔折射率: 57.8841 cm^3
• 极化性: 22.256964 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H13ClFN3

详细说明

Sigma Aldrich - CBR00764

Other Notes
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