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

• ChemBase编号: 789812
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)c1c(c3nc[nH]n3)cccc1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H17N5O2S/c1-19-17(24)15-8-11-9-23(7-6-14(11)26-15)18(25)13-5-3-2-4-12(13)16-20-10-21-22-16/h2-5,8,10H,6-7,9H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: MLQDDKHSVPICGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0673323
• LogD (pH = 7.4): 2.0517783
• Log P: 2.067574
• 摩尔折射率: 111.8841 cm^3
• 极化性: 37.13322 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3