N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 361352
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: n1(c(nnc1)SCC(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC1CCCCC1)CSc1nncn1C
• InChI: InChI=1S/C16H25N5O2S/c1-20-11-17-19-16(20)24-10-14(22)18-13-7-15(23)21(9-13)8-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3,(H,18,22)
• InChIKey: MQAOEYDOCJOEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.079483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37165713
• LogD (pH = 7.4): 0.3717796
• Log P: 0.37178117
• 摩尔折射率: 95.1548 cm^3
• 极化性: 36.048817 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6