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

• ChemBase编号: 543217
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-20-18(24)16-9-13-11-23(8-7-15(13)26-16)19(25)14-10-21-22-17(14)12-5-3-2-4-6-12/h9-10,12H,2-8,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: JUQVTFUSLBXHAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.170515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7041829
• LogD (pH = 7.4): 2.7042189
• Log P: 2.7042935
• 摩尔折射率: 103.0926 cm^3
• 极化性: 37.995064 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3