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

• ChemBase编号: 733098
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4/c1-4-13-26-16-21(19(3)24-26)15-25(14-20-10-6-5-7-11-20)17-22-18(2)9-8-12-23-22/h4-12,16H,1,13-15,17H2,2-3H3
• InChIKey: TUHBDJFWJQIXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.38
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8737988
• LogD (pH = 7.4): 3.9632053
• Log P: 4.0312896
• 摩尔折射率: 118.8456 cm^3
• 极化性: 41.328716 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8