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

• ChemBase编号: 844256
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cn(nc1C)CC=C)Cc1cccnc1
• InChI: InChI=1S/C17H22N4/c1-4-9-20(12-16-7-6-8-18-11-16)13-17-14-21(10-5-2)19-15(17)3/h4-8,11,14H,1-2,9-10,12-13H2,3H3
• InChIKey: WNBKQUXORIEVFX-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}(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89227283
• LogD (pH = 7.4): 2.285007
• Log P: 2.4431732
• 摩尔折射率: 98.8767 cm^3
• 极化性: 33.39005 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -0.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8