4-chloro-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride

• ChemBase编号: 123667
• 分子式: C12H16Cl3N3
• 平均质量: 308.63454
• 单一同位素质量: 307.04098057
• SMILES: n1(nc(cc1C)C)Cc1c(ccc(c1)N)Cl.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cn1nc(cc1C)C)Cl.Cl.Cl
• InChI: InChI=1S/C12H14ClN3.2ClH/c1-8-5-9(2)16(15-8)7-10-6-11(14)3-4-12(10)13;;/h3-6H,7,14H2,1-2H3;2*1H
• InChIKey: HKALHPXGWKNXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline dihydrochloride
• IUPAC传统名: 4-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]aniline dihydrochloride
• 别名: 4-chloro-3-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)aniline dihydrochloride

登记号

• PubChem SID: 162218020
• PubChem CID: 51051898

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2243292
• LogD (pH = 7.4): 2.2315369
• Log P: 2.2316291
• 摩尔折射率: 78.8204 cm^3
• 极化性: 25.009583 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

• 成盐信息: 2 HCl