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

• ChemBase编号: 336588
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H21N7O3S/c16-26(24,25)13-5-3-12(4-6-13)9-17-15(23)11-22-14(18-19-20-22)10-21-7-1-2-8-21/h3-6H,1-2,7-11H2,(H,17,23)(H2,16,24,25)
• InChIKey: YDSAACJGCOFZBR-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-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.8977925
• LogD (pH = 7.4): -1.0383987
• Log P: -1.001707
• 摩尔折射率: 108.5193 cm^3
• 极化性: 37.102856 Å^3
• 极化表面积: 136.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.217285
• 质子受体: 7
• 质子供体: 2

Provided by Chembridge

• Log P: -1.14
• LOG S: -2.3
• 极化表面积: 136.1 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2