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

• ChemBase编号: 660230
• 分子式: C16H24N8OS
• 平均质量: 376.47976
• 单一同位素质量: 376.17937843
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H24N8OS/c25-15(11-24-14(19-20-21-24)10-22-5-1-2-6-22)17-9-13-12-26-16(18-13)23-7-3-4-8-23/h12H,1-11H2,(H,17,25)
• InChIKey: LOCBZAFRDGSBSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.117894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.56584096
• LogD (pH = 7.4): 0.29450393
• Log P: 0.33061826
• 摩尔折射率: 112.4905 cm^3
• 极化性: 37.36302 Å^3
• 极化表面积: 92.07 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: -0.73
• LOG S: -2.63
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7