[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 394607
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(n(ccn1)CC)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CCn1ccnc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C13H21N5/c1-4-18-8-6-14-13(18)11-16(2)7-5-12-9-15-17(3)10-12/h6,8-10H,4-5,7,11H2,1-3H3
• InChIKey: OPNXUOCGQUTJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.827565
• LogD (pH = 7.4): 0.6277588
• Log P: 0.8908174
• 摩尔折射率: 84.7988 cm^3
• 极化性: 27.718473 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.43
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6