[(3-chloro-2,6-difluorophenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 844563
• 分子式: C15H16ClF2N3
• 平均质量: 311.7574464
• 单一同位素质量: 311.10008165
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(c(ccc1F)Cl)F
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C15H16ClF2N3/c1-3-6-21-9-11(10(2)20-21)7-19-8-12-14(17)5-4-13(16)15(12)18/h3-5,9,19H,1,6-8H2,2H3
• InChIKey: ROKKNCCORPWXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-2,6-difluorophenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3-chloro-2,6-difluorophenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(3-chloro-2,6-difluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7092751
• LogD (pH = 7.4): 3.2111504
• Log P: 3.4359963
• 摩尔折射率: 91.8138 cm^3
• 极化性: 30.243267 Å^3
• 极化表面积: 29.85 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.83
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6