[(2-fluorophenyl)methyl](2-methoxyethyl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine

• ChemBase编号: 357699
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C18H20FN3O2/c1-23-11-10-22(12-14-4-2-3-5-16(14)19)13-15-6-7-18(24-15)17-8-9-20-21-17/h2-9H,10-13H2,1H3,(H,20,21)
• InChIKey: YUMYGVAVSOMTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl](2-methoxyethyl){[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: (2-fluorobenzyl)(2-methoxyethyl){[5-(1H-pyrazol-5-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 10.221768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88144493
• LogD (pH = 7.4): 2.3722079
• Log P: 2.5865004
• 摩尔折射率: 91.4427 cm^3
• 极化性: 35.616512 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.6
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 8