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

• ChemBase编号: 579652
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNc1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNc1cccnc1)C
• InChI: InChI=1S/C15H21N5/c1-3-9-20-12-14(13(2)19-20)10-17-7-8-18-15-5-4-6-16-11-15/h3-6,11-12,17-18H,1,7-10H2,2H3
• InChIKey: SPWCBGNRMZEWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3050926
• LogD (pH = 7.4): -0.46955425
• Log P: 0.87890124
• 摩尔折射率: 94.0895 cm^3
• 极化性: 31.068977 Å^3
• 极化表面积: 54.77 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: 2
• Log P: 1.75
• LOG S: -1.66
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 8