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

• ChemBase编号: 560392
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H18N6O2/c1-2-9-20-15(4-1)18-22-19(27-24-18)16-5-3-11-25(16)12-13-6-7-17(26-13)14-8-10-21-23-14/h1-2,4,6-10,16H,3,5,11-12H2,(H,21,23)
• InChIKey: MQWMMEXEFGVMPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1427307
• LogD (pH = 7.4): 2.6978312
• Log P: 2.958746
• 摩尔折射率: 110.0449 cm^3
• 极化性: 39.059967 Å^3
• 极化表面积: 96.87 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: 7
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.32
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5