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

• ChemBase编号: 836829
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H22ClN5O/c1-3-6-23-13(2)15(12-20-23)17(24)22-9-7-21(8-10-22)16-5-4-14(18)11-19-16/h4-5,11-12H,3,6-10H2,1-2H3
• InChIKey: NWTQESDMPJGOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4648042
• LogD (pH = 7.4): 2.496637
• Log P: 2.4970596
• 摩尔折射率: 107.7655 cm^3
• 极化性: 35.562054 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: 1.59
• LOG S: -3.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4