{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 533142
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1ncc(nc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cnc(cn1)C)C
• InChI: InChI=1S/C14H19N5/c1-4-5-19-10-13(12(3)18-19)7-15-8-14-9-16-11(2)6-17-14/h4,6,9-10,15H,1,5,7-8H2,2-3H3
• InChIKey: XDAPUYQOQIOQDV-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}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2996111
• LogD (pH = 7.4): 0.13970888
• Log P: 0.32404503
• 摩尔折射率: 86.3317 cm^3
• 极化性: 28.94982 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6