5-(3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 746148
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)N)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C15H18N4O2S/c1-2-3-10-7-11(18-17-10)15(21)19-5-4-12-9(8-19)6-13(22-12)14(16)20/h6-7H,2-5,8H2,1H3,(H2,16,20)(H,17,18)
• InChIKey: FACKABVZXLXEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(5-propyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.763515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4320766
• LogD (pH = 7.4): 1.4303895
• Log P: 1.4322207
• 摩尔折射率: 86.0991 cm^3
• 极化性: 31.388592 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.88
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4