1-(5-chloropyridin-2-yl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine

• ChemBase编号: 387257
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H21ClN4OS/c1-11(2)16-20-12(3)15(24-16)17(23)22-8-6-21(7-9-22)14-5-4-13(18)10-19-14/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: XEHVIYCDSXVFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-[(2-isopropyl-4-methyl-1,3-thiazol-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): 3.2472308
• LogD (pH = 7.4): 3.2790744
• Log P: 3.2794971
• 摩尔折射率: 97.6659 cm^3
• 极化性: 36.55636 Å^3
• 极化表面积: 49.33 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: 1.92
• LOG S: -3.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3