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

• ChemBase编号: 413356
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(nccc1)Cc1c(CN(Cc2n[nH]cc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)Cc1n[nH]cc1
• InChI: InChI=1S/C16H19N5/c1-20(13-16-7-9-17-19-16)11-14-5-2-3-6-15(14)12-21-10-4-8-18-21/h2-10H,11-13H2,1H3,(H,17,19)
• InChIKey: UTJBZEYGQLUPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5484731
• LogD (pH = 7.4): 1.9925666
• Log P: 2.1771047
• 摩尔折射率: 95.8945 cm^3
• 极化性: 31.94283 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.68
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6