{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 388174
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCc1oc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCc1ccc(o1)C
• InChI: InChI=1S/C17H18FN3O2/c1-11-3-4-14(23-11)10-19-8-12-9-20-21-17(12)15-6-5-13(22-2)7-16(15)18/h3-7,9,19H,8,10H2,1-2H3,(H,20,21)
• InChIKey: ICDZUCJZAONXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.210212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57504374
• LogD (pH = 7.4): 2.2868848
• Log P: 2.838166
• 摩尔折射率: 86.5904 cm^3
• 极化性: 33.68323 Å^3
• 极化表面积: 63.08 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: 2
• Log P: 2.5
• LOG S: -2.97
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 5