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

• ChemBase编号: 612209
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(Cn2ncnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15(12-26-14-21-13-23-26)20(27)25-9-7-17(8-10-25)19-18(11-22-24-19)16-5-3-2-4-6-16/h2-6,11,13-15,17H,7-10,12H2,1H3,(H,22,24)
• InChIKey: IQXRUUKAEPMYJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6773156
• LogD (pH = 7.4): 1.67762
• Log P: 1.677624
• 摩尔折射率: 116.6733 cm^3
• 极化性: 40.656544 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: 1.91
• LOG S: -3.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5