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

• ChemBase编号: 545951
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(nn(c1)CC=C)C)CNCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: C=CCn1nc(c(c1)CNCC1(COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O/c1-3-9-23-12-16(15(2)22-23)11-21-13-19(8-10-24-14-19)17-4-6-18(20)7-5-17/h3-7,12,21H,1,8-11,13-14H2,2H3
• InChIKey: RJGZGCKKKINRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]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-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51920784
• LogD (pH = 7.4): 0.75425416
• Log P: 2.609707
• 摩尔折射率: 105.2116 cm^3
• 极化性: 35.878677 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.42
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7