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

• ChemBase编号: 702677
• 分子式: C12H19N9OS
• 平均质量: 337.40396
• 单一同位素质量: 337.14332727
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H19N9OS/c22-11(13-3-6-23-12-7-14-17-16-12)9-21-10(15-18-19-21)8-20-4-1-2-5-20/h7H,1-6,8-9H2,(H,13,22)(H,14,16,17)
• InChIKey: PYWFFLSXJLQVIA-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-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.5889664
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.048834
• LogD (pH = 7.4): -1.4047766
• Log P: -1.3366052
• 摩尔折射率: 100.0976 cm^3
• 极化性: 32.674877 Å^3
• 极化表面积: 117.51 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: 7
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.42
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 8