[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine hydrochloride

• ChemBase编号: 144073
• 分子式: C12H15ClFN3
• 平均质量: 255.7190032
• 单一同位素质量: 255.0938534
• SMILES: Cc1c(c(n(n1)c1ccc(cc1)F)C)CN.Cl
• Canonical SMILES: NCc1c(C)nn(c1C)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H14FN3.ClH/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11;/h3-6H,7,14H2,1-2H3;1H
• InChIKey: TUMSAPBILBJOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine hydrochloride
• IUPAC传统名: [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanamine hydrochloride
• 别名: 1-[1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine hydrochloride

登记号

• MDL号: MFCD13186037
• PubChem SID: 162238290
• PubChem CID: 53398848

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2596235
• LogD (pH = 7.4): 0.0163586
• Log P: 1.6584662
• 摩尔折射率: 62.8507 cm^3
• 极化性: 23.939985 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H15ClFN3

详细说明

Sigma Aldrich - CBR00742

Other Notes
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