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

• ChemBase编号: 383905
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cn(nc1)C)CN(Cc1cc(Cn2nccc2)ccc1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H25N5O/c1-22-13-19(12-21-22)15-23(9-10-25-2)14-17-5-3-6-18(11-17)16-24-8-4-7-20-24/h3-8,11-13H,9-10,14-16H2,1-2H3
• InChIKey: PQHSTZBMEUTUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]{[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl][3-(1H-pyrazol-1-ylmethyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.013698398
• LogD (pH = 7.4): 1.7122134
• Log P: 2.1723335
• 摩尔折射率: 122.6762 cm^3
• 极化性: 38.07263 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: 1.8
• LOG S: -2.2
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 9