{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}[1-(1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase编号: 350495
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1(nc(c(c1C)CNC(Cn1cncc1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(Cn1ccnc1)C)C
• InChI: InChI=1S/C18H22FN5/c1-13(11-23-9-8-20-12-23)21-10-18-14(2)22-24(15(18)3)17-6-4-16(19)5-7-17/h4-9,12-13,21H,10-11H2,1-3H3
• InChIKey: BEGWZQHISUPWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}[1-(1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}[1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92680407
• LogD (pH = 7.4): 0.9929635
• Log P: 2.4145486
• 摩尔折射率: 93.9846 cm^3
• 极化性: 35.794224 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 2.71
• LOG S: -2.89
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6