1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 639121
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(C(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)C)ncc(c1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C17H25N5O/c1-4-14-10-18-20-16(14)15-5-7-21(8-6-15)17(23)13(3)22-11-12(2)9-19-22/h9-11,13,15H,4-8H2,1-3H3,(H,18,20)
• InChIKey: ASWQJKVRQLHOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9768611
• LogD (pH = 7.4): 1.977092
• Log P: 1.977095
• 摩尔折射率: 102.2664 cm^3
• 极化性: 34.12363 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4