N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 353034
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: n1c(n[nH]c1NC(=O)N1CCC(c2nc(no2)C(C)C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C17H21N7O3/c1-10(2)13-18-15(27-23-13)11-5-7-24(8-6-11)17(25)20-16-19-14(21-22-16)12-4-3-9-26-12/h3-4,9-11H,5-8H2,1-2H3,(H2,19,20,21,22,25)
• InChIKey: AZOGRHZDTKXLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 6.850268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1977592
• LogD (pH = 7.4): 2.5998714
• Log P: 3.2161808
• 摩尔折射率: 110.2067 cm^3
• 极化性: 36.329384 Å^3
• 极化表面积: 125.97 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: 7
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 4