methyl[3-(1-methyl-5-phenyl-1H-pyrazol-3-yl)propyl]amine dihydrochloride

• ChemBase编号: 261101
• 分子式: C14H21Cl2N3
• 平均质量: 302.24264
• 单一同位素质量: 301.11125305
• SMILES: n1(c(cc(n1)CCCNC)c1ccccc1)C.Cl.Cl
• Canonical SMILES: CNCCCc1cc(n(n1)C)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H19N3.2ClH/c1-15-10-6-9-13-11-14(17(2)16-13)12-7-4-3-5-8-12;;/h3-5,7-8,11,15H,6,9-10H2,1-2H3;2*1H
• InChIKey: YKIVLXCSRAEBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-5-phenyl-1H-pyrazol-3-yl)propyl]amine dihydrochloride
• IUPAC传统名: methyl[3-(1-methyl-5-phenylpyrazol-3-yl)propyl]amine dihydrochloride
• 别名: methyl[3-(1-methyl-5-phenyl-1H-pyrazol-3-yl)propyl]amine dihydrochloride

登记号

• MDL号: MFCD12912793
• PubChem SID: 164317011
• PubChem CID: 45791709

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0919106
• LogD (pH = 7.4): -0.49454248
• Log P: 2.133827
• 摩尔折射率: 82.1553 cm^3
• 极化性: 28.734468 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 117 - 119°C
• 疏水性(logP): 1.941

产品相关信息

• 纯度: 95%