1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 651604
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(C(=O)N2CCC(n3cnnc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H20N6O/c1-2-3-11-8-13(18-17-11)14(21)19-6-4-12(5-7-19)20-9-15-16-10-20/h8-10,12H,2-7H2,1H3,(H,17,18)
• InChIKey: HLFLJKWXGFMYNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27387172
• LogD (pH = 7.4): -0.27527738
• Log P: -0.2734651
• 摩尔折射率: 81.9028 cm^3
• 极化性: 29.472006 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4