1-(4-fluoro-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 848901
• 分子式: C19H19FN6
• 平均质量: 350.3927632
• 单一同位素质量: 350.16552286
• SMILES: n1(c2c(c3n(ccn3)CCc3nc[nH]c3)cc(cc2)F)nc(cc1C)C
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1CCc1c[nH]cn1)n1nc(cc1C)C
• InChI: InChI=1S/C19H19FN6/c1-13-9-14(2)26(24-13)18-4-3-15(20)10-17(18)19-22-6-8-25(19)7-5-16-11-21-12-23-16/h3-4,6,8-12H,5,7H2,1-2H3,(H,21,23)
• InChIKey: VNDLZKAPHCQDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(4-fluoro-2-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}phenyl)-3,5-dimethylpyrazole
• 别名: 1-(4-fluoro-2-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.434555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2818712
• LogD (pH = 7.4): 2.504454
• Log P: 2.5871618
• 摩尔折射率: 109.075 cm^3
• 极化性: 37.5974 Å^3
• 极化表面积: 64.32 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: 2.8
• LOG S: -4.15
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5