1,1-dioxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1λ6-thiane-4-carboxamide

• ChemBase编号: 461643
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c23-18(13-7-10-26(24,25)11-8-13)21-15-4-3-5-16-14(15)12-20-22(16)17-6-1-2-9-19-17/h1-2,6,9,12-13,15H,3-5,7-8,10-11H2,(H,21,23)
• InChIKey: ZTQJMTMJMMRZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1λ^6-thiane-4-carboxamide
• IUPAC传统名: 1,1-dioxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1λ^6-thiane-4-carboxamide
• 别名: N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.801928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43309775
• LogD (pH = 7.4): 0.4332126
• Log P: 0.4332141
• 摩尔折射率: 98.812 cm^3
• 极化性: 38.1425 Å^3
• 极化表面积: 93.95 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 3