4-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase编号: 143954
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: Cc1c(c([nH]n1)N)c1ccccc1OC
• Canonical SMILES: COc1ccccc1c1c(N)[nH]nc1C
• InChI: InChI=1S/C11H13N3O/c1-7-10(11(12)14-13-7)8-5-3-4-6-9(8)15-2/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: SXSXFYAJYMOMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC传统名: 4-(2-methoxyphenyl)-5-methyl-2H-pyrazol-3-amine
• 别名: 4-(2-Methoxyphenyl)-3-methyl-1H-pyrazol-5-amine; 4-(2-methoxyphenyl)-3-methyl-1H-pyrazol-5-amine

登记号

• CAS号: 895010-58-9
• MDL号: MFCD06135859; MFCD16305360
• PubChem SID: 162238171
• PubChem CID: 16653075

理论计算性质

• 极化性: 23.51186 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.445277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1401452
• LogD (pH = 7.4): 1.1584803
• Log P: 1.1587192
• 摩尔折射率: 59.89 cm^3

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H13N3O

详细说明

Sigma Aldrich - CBR00533

Other Notes
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