N-methyl-5-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 723938
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)c1nc(n3cnnc3)ccc1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C17H16N6O2S/c1-18-16(24)14-7-11-8-22(6-5-13(11)26-14)17(25)12-3-2-4-15(21-12)23-9-19-20-10-23/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,24)
• InChIKey: TYQPSEWJMUVPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72048354
• LogD (pH = 7.4): 0.72058386
• Log P: 0.7205853
• 摩尔折射率: 109.5607 cm^3
• 极化性: 35.640293 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.37
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3