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

• ChemBase编号: 704331
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCc1cscn1
• InChI: InChI=1S/C13H19N7OS/c21-13(14-4-3-11-9-22-10-15-11)8-20-12(16-17-18-20)7-19-5-1-2-6-19/h9-10H,1-8H2,(H,14,21)
• InChIKey: XINWXSVEBOYDGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6036825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5268301
• LogD (pH = 7.4): -0.6665728
• Log P: -0.6304603
• 摩尔折射率: 95.747 cm^3
• 极化性: 31.437958 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.22
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7