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

• ChemBase编号: 703394
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(sc(c2)C(=O)N)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-10(2)6-12-8-13(20(3)19-12)17(23)21-5-4-14-11(9-21)7-15(24-14)16(18)22/h7-8,10H,4-6,9H2,1-3H3,(H2,18,22)
• InChIKey: JYSIVSHQLVEHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(3-isobutyl-1-methyl-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: 13.432301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8428319
• LogD (pH = 7.4): 1.8429152
• Log P: 1.8429159
• 摩尔折射率: 105.8637 cm^3
• 极化性: 34.971066 Å^3
• 极化表面积: 81.22 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: 0.24
• LOG S: -3.24
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4