4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 605299
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)c2ccc(c3nc[nH]n3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)17-11-18(24-23-17)14-7-9-26(10-8-14)20(27)16-5-3-15(4-6-16)19-21-12-22-25-19/h3-6,11-14H,7-10H2,1-2H3,(H,23,24)(H,21,22,25)
• InChIKey: UARQBDXSNLZHPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9675548
• LogD (pH = 7.4): 2.9645662
• Log P: 2.96844
• 摩尔折射率: 117.4228 cm^3
• 极化性: 39.683674 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4