4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 697747
• 分子式: C15H13F3N6O3
• 平均质量: 382.2973296
• 单一同位素质量: 382.10012297
• SMILES: c1(c(cc(o1)C)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNC(=O)c1cnc(nc1O)Cn1cncn1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O3/c1-8-2-9(12(27-8)15(16,17)18)3-21-13(25)10-4-20-11(23-14(10)26)5-24-7-19-6-22-24/h2,4,6-7H,3,5H2,1H3,(H,21,25)(H,20,23,26)
• InChIKey: ICUNXRZJBWAAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6520436
• LogD (pH = 7.4): 1.6520773
• Log P: 1.6522591
• 摩尔折射率: 99.3195 cm^3
• 极化性: 30.866098 Å^3
• 极化表面积: 118.96 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: 7
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 118.96 Å^2
• 可自由旋转的化学键: 6