4-[3-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 596505
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(nc(n1)CC1CC1)c1cc(=O)n(cc1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ccc(cc1=O)c1nc(nn1Cc1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C20H21FN4O/c1-2-24-10-9-16(12-19(24)26)20-22-18(11-14-3-4-14)23-25(20)13-15-5-7-17(21)8-6-15/h5-10,12,14H,2-4,11,13H2,1H3
• InChIKey: AQLXIVHWNUDZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[5-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyridin-2-one
• 别名: 4-[3-(cyclopropylmethyl)-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8614035
• LogD (pH = 7.4): 3.8614058
• Log P: 3.8614058
• 摩尔折射率: 111.05 cm^3
• 极化性: 36.7932 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6