{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 338444
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1(ncc(c1)CN(Cc1oc(c2n[nH]cc2)cc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O/c1-24(13-17-6-7-19(26-17)18-8-9-21-23-18)11-14-10-22-25(12-14)16-4-2-15(20)3-5-16/h2-10,12H,11,13H2,1H3,(H,21,23)
• InChIKey: IOJGKBQYFSUORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1906714
• LogD (pH = 7.4): 2.82931
• Log P: 3.1851437
• 摩尔折射率: 98.5114 cm^3
• 极化性: 38.327057 Å^3
• 极化表面积: 62.88 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: 1
• Log P: 3.11
• LOG S: -3.41
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6