3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

• ChemBase编号: 5010
• 分子式: C19H15FN6OS3
• 平均质量: 458.5554032
• 单一同位素质量: 458.04535035
• SMILES: Cc1csc(n1)NC(=O)c1c(ccc(n1)Sc1nncn1C)Sc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1scc(n1)C)Sc1nncn1C
• InChI: InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
• InChIKey: SJTQKYKXCYVFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)sulfanyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
• 别名: 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

登记号

• PubChem SID: 99443830; 160968442
• PubChem CID: 10411846

理论计算性质

JChem

• Acid pKa: 8.196992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6504817
• LogD (pH = 7.4): 4.590518
• Log P: 4.6513844
• 摩尔折射率: 121.7749 cm^3
• 极化性: 44.335575 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.76
• LOG S: -4.32
• 溶解度: 2.19e-02 g/l

详细说明

DrugBank - DB07359

Drug information: experimental