4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 579153
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H23N5O2/c1-3-11-9-17-19-15(11)12-4-6-21(7-5-12)14(22)8-13-10(2)18-20-16(13)23/h9,12H,3-8H2,1-2H3,(H,17,19)(H2,18,20,23)
• InChIKey: HTMUYRDMOBKHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.9188967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07075036
• LogD (pH = 7.4): -0.17615046
• Log P: -0.06905921
• 摩尔折射率: 99.7695 cm^3
• 极化性: 32.88701 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.91
• LOG S: -3.15
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4