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

• ChemBase编号: 434924
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccc(n2nccc2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H29N5O/c1-5-25-18(3)21(17(2)23-25)16-24(13-14-27-4)15-19-7-9-20(10-8-19)26-12-6-11-22-26/h6-12H,5,13-16H2,1-4H3
• InChIKey: ADTGFKKYQFVBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45547354
• LogD (pH = 7.4): 2.1997333
• Log P: 2.7935581
• 摩尔折射率: 122.0117 cm^3
• 极化性: 42.36401 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: 2.93
• LOG S: -3.38
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 9