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

• ChemBase编号: 655218
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2sc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H18N6OS/c1-2-9-20-15(4-1)18-22-19(26-24-18)16-5-3-11-25(16)12-13-6-7-17(27-13)14-8-10-21-23-14/h1-2,4,6-10,16H,3,5,11-12H2,(H,21,23)
• InChIKey: OHRFZQNPUMEUKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7912105
• LogD (pH = 7.4): 3.4543724
• Log P: 3.8407497
• 摩尔折射率: 114.4505 cm^3
• 极化性: 40.850468 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.26
• LOG S: -2.88
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5