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

• ChemBase编号: 517378
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)sc(nc1C)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1sc(nc1C)C(C)C)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)15-19-12(3)14(24-15)17(23)21-9-6-18-10-13(21)16(22)20-7-4-5-8-20/h11,13,18H,4-10H2,1-3H3
• InChIKey: NYXIJWPXTFYHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.838041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81088805
• LogD (pH = 7.4): 0.59441733
• Log P: 0.7606457
• 摩尔折射率: 93.8978 cm^3
• 极化性: 36.05634 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3