methyl[(3-methylthiophen-2-yl)methyl]{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 394473
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1nc([nH]n1)c1c(CN(Cc2c(ccs2)C)C)cccc1
• Canonical SMILES: CN(Cc1sccc1C)Cc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H17N5S/c1-11-7-8-21-14(11)10-20(2)9-12-5-3-4-6-13(12)15-16-18-19-17-15/h3-8H,9-10H2,1-2H3,(H,16,17,18,19)
• InChIKey: KPOHXTHHBMDQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl]{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl]{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-[2-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.182385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3138034
• LogD (pH = 7.4): 1.344207
• Log P: 1.3372419
• 摩尔折射率: 98.5066 cm^3
• 极化性: 32.709995 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.42
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5