5-ethyl-3-({2-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 620461
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1sc(cc1)CN1CCCC1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C17H21N5OS/c1-2-16-19-15(20-23-16)12-22-10-7-18-17(22)14-6-5-13(24-14)11-21-8-3-4-9-21/h5-7,10H,2-4,8-9,11-12H2,1H3
• InChIKey: ITABHZDDBVLRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-({2-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-({2-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-ethyl-3-({2-[5-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34360608
• LogD (pH = 7.4): 1.4259273
• Log P: 3.0981183
• 摩尔折射率: 105.5758 cm^3
• 极化性: 36.15907 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.81
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6