1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 745706
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C16H21N5O/c1-12-5-4-6-17-15(12)20-7-9-21(10-8-20)16(22)14-11-19(3)18-13(14)2/h4-6,11H,7-10H2,1-3H3
• InChIKey: XGFDUYMFXGTESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-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): 0.29962167
• LogD (pH = 7.4): 1.3438458
• Log P: 1.4589148
• 摩尔折射率: 98.1711 cm^3
• 极化性: 31.74704 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.7
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2