5-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 467459
• 分子式: C18H17FN8
• 平均质量: 364.3795832
• 单一同位素质量: 364.1560208
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)Cn1nnc(c1)c1cnc(nc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1Cn1nnc(c1)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H17FN8/c1-26(2)18-20-7-13(8-21-18)16-11-27(25-23-16)10-14-9-22-24-17(14)12-3-5-15(19)6-4-12/h3-9,11H,10H2,1-2H3,(H,22,24)
• InChIKey: RFMJVXKBPGZAMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1207216
• LogD (pH = 7.4): 3.1210556
• Log P: 3.12106
• 摩尔折射率: 112.4021 cm^3
• 极化性: 39.006226 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.68
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5