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

• ChemBase编号: 783696
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(c(n[nH]c1)C)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C13H21N5O/c1-11-12(8-15-16-11)9-17(2)10-13-14-4-5-18(13)6-7-19-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,15,16)
• InChIKey: WUXUMZDLMKKUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.941798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6236973
• LogD (pH = 7.4): 0.1680067
• Log P: 0.20606685
• 摩尔折射率: 75.7142 cm^3
• 极化性: 28.492392 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.55
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7