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

• ChemBase编号: 818009
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-5-22-14(9-13(20-22)11(2)3)18(24)21-7-6-15-12(10-21)8-16(25-15)17(23)19-4/h8-9,11H,5-7,10H2,1-4H3,(H,19,23)
• InChIKey: FNANCRSSHFPPTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2347298
• LogD (pH = 7.4): 2.2347975
• Log P: 2.2347984
• 摩尔折射率: 110.9339 cm^3
• 极化性: 36.802475 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4