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

• ChemBase编号: 770297
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2cscc2)C)ccc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H15N5S/c1-19(9-12-5-6-20-10-12)8-11-3-2-4-13(7-11)14-15-17-18-16-14/h2-7,10H,8-9H2,1H3,(H,15,16,17,18)
• InChIKey: OQRQYLBNHYLUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2437587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66899985
• LogD (pH = 7.4): 0.75018406
• Log P: 0.68626827
• 摩尔折射率: 93.6813 cm^3
• 极化性: 30.948519 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: 2.95
• LOG S: -2.79
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5