N-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 698503
• 分子式: C15H16FN9O
• 平均质量: 357.3456432
• 单一同位素质量: 357.1461844
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(n3nnnc3)ccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1cc(ccc1F)n1cnnn1
• InChI: InChI=1S/C15H16FN9O/c1-9-18-14(21-20-9)13-3-2-6-24(13)15(26)19-12-7-10(4-5-11(12)16)25-8-17-22-23-25/h4-5,7-8,13H,2-3,6H2,1H3,(H,19,26)(H,18,20,21)
• InChIKey: MPVQOXDYGKKTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.333048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.233944
• LogD (pH = 7.4): 1.1881056
• Log P: 1.2346135
• 摩尔折射率: 95.2542 cm^3
• 极化性: 33.563297 Å^3
• 极化表面积: 117.51 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 3