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

• ChemBase编号: 673580
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2CCC(c3nc(no3)C(C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-8-23-13(4)15(11-19-23)18(24)22-9-6-14(7-10-22)17-20-16(12(2)3)21-25-17/h11-12,14H,5-10H2,1-4H3
• InChIKey: GQXNEBKZBSGIAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5083637
• LogD (pH = 7.4): 2.508407
• Log P: 2.5084078
• 摩尔折射率: 108.9343 cm^3
• 极化性: 35.850792 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5