1-cyclohexanecarbonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 749274
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCSc2ncn[nH]2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H25N5O2S/c22-14(17-8-10-24-16-18-11-19-20-16)13-7-4-9-21(13)15(23)12-5-2-1-3-6-12/h11-13H,1-10H2,(H,17,22)(H,18,19,20)
• InChIKey: UXKKUBHLXSRAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5099803
• LogD (pH = 7.4): 1.2282258
• Log P: 1.5152035
• 摩尔折射率: 94.9372 cm^3
• 极化性: 36.11427 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6