5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 696470
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c2nc(no2)CC2OCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cn1cccc1c1n[nH]c(c1)c1onc(n1)CC1CCCO1
• InChI: InChI=1S/C15H17N5O2/c1-20-6-2-5-13(20)11-9-12(18-17-11)15-16-14(19-22-15)8-10-4-3-7-21-10/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,17,18)
• InChIKey: GCISNZLGSNZCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.092663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.115811
• LogD (pH = 7.4): 2.1074474
• Log P: 2.1159244
• 摩尔折射率: 92.6262 cm^3
• 极化性: 32.037144 Å^3
• 极化表面积: 81.76 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: 1
• Log P: 1.73
• LOG S: -2.86
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 4