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

• ChemBase编号: 515962
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H19N5/c1-19(12-15-10-18-20(2)13-15)11-14-4-6-16(7-5-14)21-9-3-8-17-21/h3-10,13H,11-12H2,1-2H3
• InChIKey: SCYYSBTUPDVMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25648752
• LogD (pH = 7.4): 1.4999908
• Log P: 2.1527944
• 摩尔折射率: 96.4784 cm^3
• 极化性: 32.63091 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.69
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5