N-[2-(cyclohexylsulfanyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 339513
• 分子式: C16H28N6OS
• 平均质量: 352.49812
• 单一同位素质量: 352.20453055
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCSC1CCCCC1
• InChI: InChI=1S/C16H28N6OS/c23-16(17-8-11-24-14-6-2-1-3-7-14)13-22-15(18-19-20-22)12-21-9-4-5-10-21/h14H,1-13H2,(H,17,23)
• InChIKey: RIAIRGLZJGIUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(cyclohexylthio)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.280929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15579209
• LogD (pH = 7.4): 1.0157641
• Log P: 1.0518728
• 摩尔折射率: 109.9873 cm^3
• 极化性: 37.37631 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8