{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 683086
• 分子式: C15H16FN5
• 平均质量: 285.3194432
• 单一同位素质量: 285.13897376
• SMILES: n1(ncc(c1)CN(Cc1ncc[nH]1)C)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H16FN5/c1-20(11-15-17-5-6-18-15)9-12-8-19-21(10-12)14-4-2-3-13(16)7-14/h2-8,10H,9,11H2,1H3,(H,17,18)
• InChIKey: XADLGQSEIZVTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[1-(3-fluorophenyl)pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9573876
• LogD (pH = 7.4): 1.782308
• Log P: 1.8223326
• 摩尔折射率: 80.0732 cm^3
• 极化性: 30.51094 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.68
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5