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

• ChemBase编号: 596464
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(ncc(c1)CN(Cc1n(ccn1)CCOC)C)c1c(C)cccc1
• Canonical SMILES: COCCn1ccnc1CN(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H25N5O/c1-16-6-4-5-7-18(16)24-14-17(12-21-24)13-22(2)15-19-20-8-9-23(19)10-11-25-3/h4-9,12,14H,10-11,13,15H2,1-3H3
• InChIKey: GXHPEECNSGFKBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5486478
• LogD (pH = 7.4): 2.3370743
• Log P: 2.3697526
• 摩尔折射率: 100.8382 cm^3
• 极化性: 38.766106 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.64
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8