N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 732723
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H17FN6O/c1-11-7-12(2)21-16(20-11)8-19-17(25)15-10-24(23-22-15)9-13-3-5-14(18)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,19,25)
• InChIKey: CPPQCMRBYCLGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.453038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7526522
• LogD (pH = 7.4): 1.7529153
• Log P: 1.7529541
• 摩尔折射率: 101.7211 cm^3
• 极化性: 33.35961 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.23
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5