N-(5-acetamido-2-fluorophenyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 659556
• 分子式: C16H19FN6O2
• 平均质量: 346.3594632
• 单一同位素质量: 346.1553521
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(NC(=O)C)ccc2F)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCCC1c1[nH]nc(n1)C)F
• InChI: InChI=1S/C16H19FN6O2/c1-9-18-15(22-21-9)14-4-3-7-23(14)16(25)20-13-8-11(19-10(2)24)5-6-12(13)17/h5-6,8,14H,3-4,7H2,1-2H3,(H,19,24)(H,20,25)(H,18,21,22)
• InChIKey: TXVQDNONFWUCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5987895
• LogD (pH = 7.4): 1.5529512
• Log P: 1.5994589
• 摩尔折射率: 93.1823 cm^3
• 极化性: 33.09152 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.98
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3