N-(3-methyl-1-oxo-1-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-2-yl)acetamide

• ChemBase编号: 680109
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c12c(n[nH]c2CCN(C(=O)C(NC(=O)C)C(C)C)C1)CSc1ccccc1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCc2c(C1)c(n[nH]2)CSc1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)19(21-14(3)25)20(26)24-10-9-17-16(11-24)18(23-22-17)12-27-15-7-5-4-6-8-15/h4-8,13,19H,9-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: OERJAGBVHKRMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-oxo-1-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-2-yl)acetamide
• IUPAC传统名: N-(3-methyl-1-oxo-1-{3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-2-yl)acetamide
• 别名: N-[2-methyl-1-({3-[(phenylthio)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)propyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.133375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6506826
• LogD (pH = 7.4): 1.6507057
• Log P: 1.6507136
• 摩尔折射率: 109.1467 cm^3
• 极化性: 41.716526 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.38
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6