(2-methoxyethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(4-methylphenyl)methyl]amine

• ChemBase编号: 346277
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1cn(nc1C)CC=C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O/c1-5-10-22-15-19(17(3)20-22)14-21(11-12-23-4)13-18-8-6-16(2)7-9-18/h5-9,15H,1,10-14H2,2-4H3
• InChIKey: WMCZORLMWNGAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(4-methylphenyl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[(4-methylphenyl)methyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0967504
• LogD (pH = 7.4): 2.832704
• Log P: 3.3960416
• 摩尔折射率: 107.9556 cm^3
• 极化性: 36.98103 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.39
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9