1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 469580
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-26-14-4-2-3-13(9-14)16-15(10-20-22-16)18(25)24-7-5-12(6-8-24)17-19-11-21-23-17/h2-4,9-12H,5-8H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: ILSNDAUDFKPDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.815698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7644101
• LogD (pH = 7.4): 0.7631479
• Log P: 0.76467186
• 摩尔折射率: 99.2525 cm^3
• 极化性: 37.4547 Å^3
• 极化表面积: 99.79 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 4