methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 827036
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cc(C)ccc1n1cccn1)Cc1cnccn1
• InChI: InChI=1S/C17H19N5/c1-14-4-5-17(22-9-3-6-20-22)15(10-14)12-21(2)13-16-11-18-7-8-19-16/h3-11H,12-13H2,1-2H3
• InChIKey: DYEVBZARQAUSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50379586
• LogD (pH = 7.4): 1.773238
• Log P: 1.8844826
• 摩尔折射率: 87.7802 cm^3
• 极化性: 34.036957 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5