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

• ChemBase编号: 383182
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccc(cc1)C)c1ccncc1)C
• InChI: InChI=1S/C21H24N4/c1-4-13-25-15-20(17(3)24-25)14-23-21(19-9-11-22-12-10-19)18-7-5-16(2)6-8-18/h4-12,15,21,23H,1,13-14H2,2-3H3
• InChIKey: DVQBZZOCWFLEKU-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}[(4-methylphenyl)(pyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(4-methylphenyl)(pyridin-4-yl)methyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methylphenyl)-1-pyridin-4-ylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3880738
• LogD (pH = 7.4): 3.0955558
• Log P: 3.6265368
• 摩尔折射率: 113.7433 cm^3
• 极化性: 39.478058 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 2.13
• LOG S: -1.13
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7