N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 648140
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCC1OCCC1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C17H28N4O2S/c1-21-15(9-10-18-16(22)13-6-3-2-4-7-13)19-20-17(21)24-12-14-8-5-11-23-14/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: ZYORAFMOLACWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9576114
• LogD (pH = 7.4): 1.9576666
• Log P: 1.9576674
• 摩尔折射率: 97.9616 cm^3
• 极化性: 37.343285 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.88
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7