{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 574132
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(ncc(c1)CN(Cc1cn(nc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H21N5O/c1-20(10-14-8-18-21(2)12-14)11-15-9-19-22(13-15)16-5-4-6-17(7-16)23-3/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: NEYNTIQKXAGCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-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): 0.38207966
• LogD (pH = 7.4): 1.816083
• Log P: 1.995123
• 摩尔折射率: 102.9416 cm^3
• 极化性: 35.134174 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.58
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6