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

• ChemBase编号: 665632
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(ccn1)CCOC)CC
• Canonical SMILES: COCCn1ccnc1CN(Cc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C17H29N5O/c1-6-20(12-16-14(3)19-22(7-2)15(16)4)13-17-18-8-9-21(17)10-11-23-5/h8-9H,6-7,10-13H2,1-5H3
• InChIKey: DZQLNRMPJHJXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21251796
• LogD (pH = 7.4): 1.1805745
• Log P: 1.2429202
• 摩尔折射率: 105.5771 cm^3
• 极化性: 35.693424 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.36
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 9