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

• ChemBase编号: 345798
• 分子式: C18H21N9O2
• 平均质量: 395.41844
• 单一同位素质量: 395.18182096
• SMILES: n1(nnnc1)c1cc(NC(=O)[C@H]2N(C(=O)CCc3nc([nH]n3)C)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCc1n[nH]c(n1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H21N9O2/c1-12-20-16(23-22-12)7-8-17(28)26-9-3-6-15(26)18(29)21-13-4-2-5-14(10-13)27-11-19-24-25-27/h2,4-5,10-11,15H,3,6-9H2,1H3,(H,21,29)(H,20,22,23)/t15-/m0/s1
• InChIKey: OBECMDAJALKQJP-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131211
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3606628
• LogD (pH = 7.4): 0.35368565
• Log P: 0.36145818
• 摩尔折射率: 109.0766 cm^3
• 极化性: 39.425415 Å^3
• 极化表面积: 134.58 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: 7
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.62
• 极化表面积: 134.58 Å^2
• 可自由旋转的化学键: 6