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

• ChemBase编号: 792801
• 分子式: C18H22FN3
• 平均质量: 299.3857832
• 单一同位素质量: 299.17977594
• SMILES: c1(c(n(nc1)CC=C)C)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1cnn(c1C)CC=C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3/c1-4-10-21(13-16-6-8-18(19)9-7-16)14-17-12-20-22(11-5-2)15(17)3/h4-9,12H,1-2,10-11,13-14H2,3H3
• InChIKey: SBDCDLGVXNQSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(prop-2-en-1-yl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})prop-2-en-1-ylamine
• 别名: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorobenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9803727
• LogD (pH = 7.4): 3.5725813
• Log P: 3.8717387
• 摩尔折射率: 101.8082 cm^3
• 极化性: 33.91521 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.59
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8