5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 473490
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2nc(no2)CN2CCCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1onc(n1)CN1CCCC1
• InChI: InChI=1S/C17H19N5O2/c1-23-13-6-4-5-12(9-13)16-14(10-18-20-16)17-19-15(21-24-17)11-22-7-2-3-8-22/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,20)
• InChIKey: IGVKCMVMNSNXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-(1-pyrrolidinylmethyl)-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.72
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.144955
• LogD (pH = 7.4): 2.589447
• Log P: 2.7775395
• 摩尔折射率: 102.2849 cm^3
• 极化性: 36.01173 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.608979
• 质子受体: 5