2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 640751
• 分子式: C14H16F3N7O
• 平均质量: 355.3183496
• 单一同位素质量: 355.13684283
• SMILES: c1(C(=O)N2CCN(c3nc(ccn3)CCC(F)(F)F)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N7O/c15-14(16,17)3-1-10-2-4-18-13(21-10)24-7-5-23(6-8-24)12(25)11-19-9-20-22-11/h2,4,9H,1,3,5-8H2,(H,19,20,22)
• InChIKey: IITGYOSHYUFBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 8.226217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3876694
• LogD (pH = 7.4): 1.3387525
• Log P: 1.3980767
• 摩尔折射率: 85.2138 cm^3
• 极化性: 29.698788 Å^3
• 极化表面积: 90.9 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: 0.11
• LOG S: -3.19
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4