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

• ChemBase编号: 574616
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: n1(ncc(c1)CN(Cc1c(nc[nH]1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5/c1-12-16(19-11-18-12)10-21(2)8-13-7-20-22(9-13)15-5-3-14(17)4-6-15/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)
• InChIKey: BMRIZVPACFPPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26735103
• LogD (pH = 7.4): 1.6411164
• Log P: 1.8005375
• 摩尔折射率: 85.2152 cm^3
• 极化性: 32.272404 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: 2.19
• LOG S: -2.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5