N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 333534
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: n1(c(nnc1)CCC(=O)NC(c1cc(c(cc1)OCC)F)C)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)CCc1nncn1C)C
• InChI: InChI=1S/C16H21FN4O2/c1-4-23-14-6-5-12(9-13(14)17)11(2)19-16(22)8-7-15-20-18-10-21(15)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,22)
• InChIKey: WPQNRLRJTPMHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.428506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.965374
• LogD (pH = 7.4): 0.96554565
• Log P: 0.9655479
• 摩尔折射率: 86.6382 cm^3
• 极化性: 32.105057 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7