[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[3-(2-methyl-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 792997
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c([nH]nc1C)C)CN(CCCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CCCn1ccnc1C
• InChI: InChI=1S/C14H23N5/c1-11-14(12(2)17-16-11)10-18(4)7-5-8-19-9-6-15-13(19)3/h6,9H,5,7-8,10H2,1-4H3,(H,16,17)
• InChIKey: ZJEYGYIDCCQMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[3-(2-methylimidazol-1-yl)propyl]amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 15.047423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3417623
• LogD (pH = 7.4): -0.8468957
• Log P: 0.6397095
• 摩尔折射率: 79.2759 cm^3
• 极化性: 29.481739 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6