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

• ChemBase编号: 732622
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1n(ccn1)CCC)C
• Canonical SMILES: CCCn1ccnc1CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H25N5/c1-5-8-20-10-7-16-15(20)11-19(4)9-6-14-12(2)17-18-13(14)3/h7,10H,5-6,8-9,11H2,1-4H3,(H,17,18)
• InChIKey: SNDKFISKMRXEMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1203007
• LogD (pH = 7.4): 1.3475313
• Log P: 1.6205952
• 摩尔折射率: 83.848 cm^3
• 极化性: 31.324049 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.0
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7