N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 761136
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(NC(=O)N2CCC(c3nc(on3)C)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-12-19-16(21-25-12)13-7-10-22(11-8-13)17(24)20-15-6-9-18-23(15)14-4-2-3-5-14/h6,9,13-14H,2-5,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: DMJCRKGJFVULII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8563828
• LogD (pH = 7.4): 1.8564434
• Log P: 1.8564448
• 摩尔折射率: 105.4384 cm^3
• 极化性: 34.72725 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.62
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3