3-[(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol

• ChemBase编号: 768142
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: s1c(ccc1C)CN(Cc1ncc[nH]1)CCCO
• Canonical SMILES: OCCCN(Cc1ncc[nH]1)Cc1ccc(s1)C
• InChI: InChI=1S/C13H19N3OS/c1-11-3-4-12(18-11)9-16(7-2-8-17)10-13-14-5-6-15-13/h3-6,17H,2,7-10H2,1H3,(H,14,15)
• InChIKey: QOBBYNBBJSHZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• IUPAC传统名: 3-[(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• 别名: 3-{(1H-imidazol-2-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 12.617979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14191893
• LogD (pH = 7.4): 1.3737123
• Log P: 1.5224121
• 摩尔折射率: 74.599 cm^3
• 极化性: 28.502842 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.39
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7