2-(1H-1,2,4-triazol-1-ylmethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 593937
• 分子式: C13H13F3N6O2
• 平均质量: 342.2765296
• 单一同位素质量: 342.10520835
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C13H13F3N6O2/c14-13(15,16)9-2-1-3-22(9)12(24)8-4-18-10(20-11(8)23)5-21-7-17-6-19-21/h4,6-7,9H,1-3,5H2,(H,18,20,23)
• InChIKey: OTNKRMPSIMTKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-1-ylmethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(1,2,4-triazol-1-ylmethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(1H-1,2,4-triazol-1-ylmethyl)-5-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.761621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4543389
• LogD (pH = 7.4): 1.4543682
• Log P: 1.4545546
• 摩尔折射率: 88.7506 cm^3
• 极化性: 27.429878 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.85
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4