2-({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}(thiophen-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 471139
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2sccc2)C(CO)CC)cc1
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1ccc(cc1)c1n[nH]nn1)CO
• InChI: InChI=1S/C17H21N5OS/c1-2-15(12-23)22(11-16-4-3-9-24-16)10-13-5-7-14(8-6-13)17-18-20-21-19-17/h3-9,15,23H,2,10-12H2,1H3,(H,18,19,20,21)
• InChIKey: YFXDWOZMPRNUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}(thiophen-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}(thiophen-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[[4-(2H-tetrazol-5-yl)benzyl](2-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 8.02757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7202813
• LogD (pH = 7.4): 2.416811
• Log P: 2.7263494
• 摩尔折射率: 108.7005 cm^3
• 极化性: 37.093 Å^3
• 极化表面积: 77.93 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: 2
• Log P: 3.16
• LOG S: -3.4
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 8