[(4-fluorophenyl)methyl]({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 323615
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccc(o1)c1[nH]ncc1)Cc1ccncc1
• InChI: InChI=1S/C21H19FN4O/c22-18-3-1-16(2-4-18)13-26(14-17-7-10-23-11-8-17)15-19-5-6-21(27-19)20-9-12-24-25-20/h1-12H,13-15H2,(H,24,25)
• InChIKey: QZRSUYHFVSRCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl){[5-(1H-pyrazol-5-yl)-2-furyl]methyl}(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 10.222323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0791152
• LogD (pH = 7.4): 2.7441947
• Log P: 3.1402767
• 摩尔折射率: 102.8549 cm^3
• 极化性: 39.935738 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -2.64
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7