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

• ChemBase编号: 613239
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1cnccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C14H17N3OS/c1-2-4-13-17-12(10-19-13)14(18)16-8-6-11-5-3-7-15-9-11/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,16,18)
• InChIKey: ZHSHVARDJSHWOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0649428
• LogD (pH = 7.4): 2.1545308
• Log P: 2.1558363
• 摩尔折射率: 75.7488 cm^3
• 极化性: 28.782558 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6