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

• ChemBase编号: 702382
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(nccc1)Cc1cc(CN(Cc2ncc(cc2)CC)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H24N4/c1-3-17-8-9-20(21-13-17)16-23(2)14-18-6-4-7-19(12-18)15-24-11-5-10-22-24/h4-13H,3,14-16H2,1-2H3
• InChIKey: LGNWLXXJQWRSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8050691
• LogD (pH = 7.4): 3.3541949
• Log P: 3.6132383
• 摩尔折射率: 109.6924 cm^3
• 极化性: 37.871082 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.71
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7