5-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 674041
• 分子式: C18H15FN6O2
• 平均质量: 366.3491032
• 单一同位素质量: 366.12405197
• SMILES: c1(nnn(c1)Cc1oc(C(=O)NC)cc1)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C18H15FN6O2/c1-20-18(26)17-6-4-13(27-17)10-24-11-15(22-23-24)14-9-12(19)3-5-16(14)25-8-2-7-21-25/h2-9,11H,10H2,1H3,(H,20,26)
• InChIKey: FORZZCYXJVSZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.07111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0608063
• LogD (pH = 7.4): 2.0608625
• Log P: 2.0608635
• 摩尔折射率: 107.5168 cm^3
• 极化性: 36.88107 Å^3
• 极化表面积: 90.77 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: 1.17
• LOG S: -2.87
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5