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

• ChemBase编号: 847900
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(C)C)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3/c1-6-10-22-14-19(17(5)20-22)13-21(15(2)3)12-18-9-7-8-16(4)11-18/h6-9,11,14-15H,1,10,12-13H2,2-5H3
• InChIKey: GEDMUHNRUDVXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2819996
• LogD (pH = 7.4): 3.0189989
• Log P: 4.2164
• 摩尔折射率: 106.0795 cm^3
• 极化性: 36.32287 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.94
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7