2-methyl-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 732921
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(Cn2ncnc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C21H26N6O/c1-15-4-3-5-18(10-15)19-11-23-25-20(19)17-6-8-26(9-7-17)21(28)16(2)12-27-14-22-13-24-27/h3-5,10-11,13-14,16-17H,6-9,12H2,1-2H3,(H,23,25)
• InChIKey: ZJSPIZQIGNQWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.190737
• LogD (pH = 7.4): 2.1910415
• Log P: 2.1910455
• 摩尔折射率: 121.7145 cm^3
• 极化性: 42.421352 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5