5-(1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase编号: 394257
• 分子式: C15H16F3N7
• 平均质量: 351.3296496
• 单一同位素质量: 351.14192821
• SMILES: c1(n(nc(c1)C)CC(Cn1nnc(c1)c1cncnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)Cn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C15H16F3N7/c1-10(7-25-14(15(16,17)18)3-11(2)22-25)6-24-8-13(21-23-24)12-4-19-9-20-5-12/h3-5,8-10H,6-7H2,1-2H3
• InChIKey: CTSQWCCECDXUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC传统名: 5-(1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}-1,2,3-triazol-4-yl)pyrimidine
• 别名: 5-(1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-1,2,3-triazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.827521
• LogD (pH = 7.4): 1.8278749
• Log P: 1.8278793
• 摩尔折射率: 107.4638 cm^3
• 极化性: 31.921637 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5