(2S)-2-{1-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 631872
• 分子式: C14H25N5OS
• 平均质量: 311.4462
• 单一同位素质量: 311.17798145
• SMILES: c1(nc(nn1CCCC)CCSC)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1CCCN1C(=O)N)CCSC
• InChI: InChI=1S/C14H25N5OS/c1-3-4-9-19-13(16-12(17-19)7-10-21-2)11-6-5-8-18(11)14(15)20/h11H,3-10H2,1-2H3,(H2,15,20)/t11-/m0/s1
• InChIKey: BARMGTKDTBKUMY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{1-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-{2-butyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-{1-butyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.529037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1110642
• LogD (pH = 7.4): 2.1110892
• Log P: 2.1110895
• 摩尔折射率: 97.8186 cm^3
• 极化性: 32.889393 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.8
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7