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

• ChemBase编号: 632215
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(n2ncnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14(25-13-20-12-22-25)19(26)24-9-7-16(8-10-24)18-17(11-21-23-18)15-5-3-2-4-6-15/h2-6,11-14,16H,7-10H2,1H3,(H,21,23)
• InChIKey: HKMYYDHPYPKWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(4-phenyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]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): 1.4661312
• LogD (pH = 7.4): 1.466386
• Log P: 1.4663893
• 摩尔折射率: 111.8933 cm^3
• 极化性: 38.81333 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: 1.74
• LOG S: -3.24
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4