1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 724343
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H23N5O/c1-4-22-14(3)12-15(19-22)17(23)21-10-8-20(9-11-21)16-13(2)6-5-7-18-16/h5-7,12H,4,8-11H2,1-3H3
• InChIKey: FDAJXTHKSNSKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1106118
• LogD (pH = 7.4): 2.1546972
• Log P: 2.2697642
• 摩尔折射率: 103.1059 cm^3
• 极化性: 33.58981 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3