3-(5-{[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 696295
• 分子式: C15H10ClN5OS
• 平均质量: 343.7908
• 单一同位素质量: 343.02945865
• SMILES: n1c(noc1Cn1c(c2sc(cc2)Cl)ncc1)c1cnccc1
• Canonical SMILES: Clc1ccc(s1)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H10ClN5OS/c16-12-4-3-11(23-12)15-18-6-7-21(15)9-13-19-14(20-22-13)10-2-1-5-17-8-10/h1-8H,9H2
• InChIKey: LHNWADFUZSACSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{[2-(5-chlorothiophen-2-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{[2-(5-chloro-2-thienyl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.897671
• LogD (pH = 7.4): 3.1394243
• Log P: 3.1437366
• 摩尔折射率: 107.6756 cm^3
• 极化性: 33.888214 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4