5-chloro-3-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 625338
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: c1(c2n(nc(n2)C)Cc2ccc(F)cc2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C17H16ClFN4O/c1-9-14(17(24)20-10(2)15(9)18)16-21-11(3)22-23(16)8-12-4-6-13(19)7-5-12/h4-7H,8H2,1-3H3,(H,20,24)
• InChIKey: DNMUPNSJPXXKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-[1-(4-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.226648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4094043
• LogD (pH = 7.4): 3.4088218
• Log P: 3.4094129
• 摩尔折射率: 104.3228 cm^3
• 极化性: 33.884995 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.74
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3