{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 792748
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: c1(n(ccn1)C(C)C)CN(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1nccn1C(C)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5/c1-14(2)23-9-8-20-18(23)13-22(3)11-15-10-21-24(12-15)17-6-4-16(19)5-7-17/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: FOJDYGCIJGRHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0006876
• LogD (pH = 7.4): 2.7869837
• Log P: 2.8193917
• 摩尔折射率: 94.1373 cm^3
• 极化性: 35.949966 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6