2-[5-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 855657
• 分子式: C19H16ClFN4O
• 平均质量: 370.8079432
• 单一同位素质量: 370.09966705
• SMILES: c1(n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2)c1c(cc(cc1)Cl)F
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(cc1F)Cl)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H16ClFN4O/c20-13-5-6-15(16(21)9-13)19-23-18(10-17(22)26)24-25(19)14-7-11-3-1-2-4-12(11)8-14/h1-6,9,14H,7-8,10H2,(H2,22,26)
• InChIKey: DKECHEDKSOJBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.64167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.080933
• LogD (pH = 7.4): 4.0809417
• Log P: 4.0809417
• 摩尔折射率: 119.3964 cm^3
• 极化性: 37.130272 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4