1-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 535955
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c2scc(c2)CN2CCCC2)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C17H21N5S/c1-2-6-21(5-1)11-14-9-16(23-12-14)17-19-4-8-22(17)7-3-15-10-18-13-20-15/h4,8-10,12-13H,1-3,5-7,11H2,(H,18,20)
• InChIKey: HQBTYVWGMIOLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.434391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9813623
• LogD (pH = 7.4): 0.6078747
• Log P: 2.1520522
• 摩尔折射率: 103.7293 cm^3
• 极化性: 36.010437 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.34
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6