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

• ChemBase编号: 817366
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cnn(c1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C20H25N5/c1-5-9-24-15-19(17(3)22-24)14-23(4)12-18-11-21-25(13-18)20-8-6-7-16(2)10-20/h5-8,10-11,13,15H,1,9,12,14H2,2-4H3
• InChIKey: XAEUUOWBDGYYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.865367
• LogD (pH = 7.4): 3.3314378
• Log P: 3.5288355
• 摩尔折射率: 115.2738 cm^3
• 极化性: 39.698303 Å^3
• 极化表面积: 38.88 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: 3.4
• LOG S: -3.55
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7