1-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 356748
• 分子式: C17H17FN8
• 平均质量: 352.3688832
• 单一同位素质量: 352.1560208
• SMILES: c1(nnn(c1)CCn1nc(nc1C)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)CCn1nc(nc1C)C)n1cccn1
• InChI: InChI=1S/C17H17FN8/c1-12-20-13(2)25(22-12)9-8-24-11-16(21-23-24)15-10-14(18)4-5-17(15)26-7-3-6-19-26/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: MFKPBRLPVSXVMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2116227
• LogD (pH = 7.4): 2.2125833
• Log P: 2.2125957
• 摩尔折射率: 117.8923 cm^3
• 极化性: 36.52561 Å^3
• 极化表面积: 79.24 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: 0
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5