1-(5-chloropyridin-2-yl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 369094
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H22ClN5O/c1-3-4-14-11-15(21(2)20-14)17(24)23-9-7-22(8-10-23)16-6-5-13(18)12-19-16/h5-6,11-12H,3-4,7-10H2,1-2H3
• InChIKey: SEJYQAXSFRGPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.582343
• LogD (pH = 7.4): 2.6142209
• Log P: 2.6146436
• 摩尔折射率: 107.0401 cm^3
• 极化性: 35.56168 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4