2-propyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 466642
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N4OS2/c1-2-4-15-21-14(11-23-15)16(22)19-8-6-13-10-24-17(20-13)12-5-3-7-18-9-12/h3,5,7,9-11H,2,4,6,8H2,1H3,(H,19,22)
• InChIKey: WVKAHZNIIVFVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8571606
• LogD (pH = 7.4): 2.8690684
• Log P: 2.8692229
• 摩尔折射率: 105.481 cm^3
• 极化性: 36.84946 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7