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

• ChemBase编号: 676885
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCNc1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCNc1cccnc1)C
• InChI: InChI=1S/C16H23N5/c1-3-10-21-13-15(14(2)20-21)11-17-8-5-9-19-16-6-4-7-18-12-16/h3-4,6-7,12-13,17,19H,1,5,8-11H2,2H3
• InChIKey: QLPGILLOXMVHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]pyridin-3-amine
• IUPAC传统名: N-[3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propyl]pyridin-3-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4421713
• LogD (pH = 7.4): -0.725793
• Log P: 0.938861
• 摩尔折射率: 98.9549 cm^3
• 极化性: 32.913273 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.08
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 9