methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 701796
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(nccc1)Cc1cc(CN(C(Cc2nccc(c2)C)C)C)ccc1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H26N4/c1-17-8-10-22-21(12-17)13-18(2)24(3)15-19-6-4-7-20(14-19)16-25-11-5-9-23-25/h4-12,14,18H,13,15-16H2,1-3H3
• InChIKey: PKYOEKGRGZAGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-[3-(1H-pyrazol-1-ylmethyl)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46020982
• LogD (pH = 7.4): 1.924234
• Log P: 3.8222575
• 摩尔折射率: 114.2096 cm^3
• 极化性: 39.63952 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: 3.27
• LOG S: -2.12
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7