1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 647147
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C17H25N5OS/c1-4-5-14-10-16(20(3)19-14)17(23)22-8-6-21(7-9-22)11-15-12-24-13(2)18-15/h10,12H,4-9,11H2,1-3H3
• InChIKey: JAWGLRCDHRYVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1619321
• LogD (pH = 7.4): 1.327911
• Log P: 1.3304962
• 摩尔折射率: 107.3197 cm^3
• 极化性: 36.340256 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5