4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 538521
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CCC(c3nc(no3)C(C)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-5-13-10-14(20-19-13)17(23)22-8-6-12(7-9-22)16-18-15(11(2)3)21-24-16/h10-12H,4-9H2,1-3H3,(H,19,20)
• InChIKey: CUZOQOVZMHJUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.769093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6187224
• LogD (pH = 7.4): 2.6170654
• Log P: 2.6188674
• 摩尔折射率: 92.9929 cm^3
• 极化性: 34.095524 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.28
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5