4-[5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 384507
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2n(c3nccs3)ccc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccncc1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H18N6OS/c1-3-15(25(11-1)19-21-9-12-27-19)13-24-10-2-4-16(24)18-22-17(23-26-18)14-5-7-20-8-6-14/h1,3,5-9,11-12,16H,2,4,10,13H2
• InChIKey: MPDDNBGZOBSSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8997642
• LogD (pH = 7.4): 3.2200267
• Log P: 3.3478873
• 摩尔折射率: 124.0085 cm^3
• 极化性: 39.513805 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.63
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5