5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide

• ChemBase编号: 492694
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)c1ncc(nc1)O
• Canonical SMILES: Cc1ccc(cc1)OCCc1nnc(s1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H15N5O3S/c1-10-2-4-11(5-3-10)24-7-6-14-20-21-16(25-14)19-15(23)12-8-18-13(22)9-17-12/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: YGRDXEVZDHJZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.243063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1554804
• LogD (pH = 7.4): 2.1010013
• Log P: 2.1562269
• 摩尔折射率: 94.148 cm^3
• 极化性: 34.433697 Å^3
• 极化表面积: 110.12 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: 7
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 6