5-{4-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase编号: 765649
• 分子式: C17H12F2N6
• 平均质量: 338.3141864
• 单一同位素质量: 338.10915085
• SMILES: c1(c2c(c(F)ccc2)F)n(c2ccc(c3nn(nn3)C)cc2)ccn1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)n1ccnc1c1cccc(c1F)F
• InChI: InChI=1S/C17H12F2N6/c1-24-22-16(21-23-24)11-5-7-12(8-6-11)25-10-9-20-17(25)13-3-2-4-14(18)15(13)19/h2-10H,1H3
• InChIKey: KZZIHTJUPOTLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{4-[2-(2,3-difluorophenyl)imidazol-1-yl]phenyl}-2-methyl-1,2,3,4-tetrazole
• 别名: 5-{4-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]phenyl}-2-methyl-2H-tetrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0411234
• LogD (pH = 7.4): 4.260877
• Log P: 4.264724
• 摩尔折射率: 132.119 cm^3
• 极化性: 34.09572 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.57
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3