2-{5-[(1-methylpyrrolidin-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 823709
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(C(F)(F)F)ccc1)CC1N(CCC1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CC1CCCN1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O/c1-24-7-3-6-12(24)9-16-22-15(10-14(21)26)23-25(16)13-5-2-4-11(8-13)17(18,19)20/h2,4-5,8,12H,3,6-7,9-10H2,1H3,(H2,21,26)
• InChIKey: GIWBSLHFKFXDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1-methylpyrrolidin-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(1-methylpyrrolidin-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{5-[(1-methylpyrrolidin-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.471298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55762064
• LogD (pH = 7.4): 1.1969678
• Log P: 2.4805326
• 摩尔折射率: 92.1385 cm^3
• 极化性: 34.25957 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6