2-[5-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine

• ChemBase编号: 496562
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(c2n(Cc3cc(no3)c3ncccc3)ccn2)sc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)c1nccn1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H18N6OS/c1-2-6-20-15(5-1)16-11-14(26-23-16)13-25-10-7-21-18(25)17-12-22-19(27-17)24-8-3-4-9-24/h1-2,5-7,10-12H,3-4,8-9,13H2
• InChIKey: FIXREPDZGQHBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC传统名: 2-[5-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• 别名: 2-(5-{[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}isoxazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9747376
• LogD (pH = 7.4): 3.163889
• Log P: 3.1670856
• 摩尔折射率: 113.6139 cm^3
• 极化性: 40.371033 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.2
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5