N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 544744
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15N3O3S/c16-12(13-8-5-6-19(17,18)7-8)11-9-3-1-2-4-10(9)14-15-11/h5-6,8H,1-4,7H2,(H,13,16)(H,14,15)
• InChIKey: AFDMVOFGEVRWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.407555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3059392
• LogD (pH = 7.4): -0.30587712
• Log P: -0.30583417
• 摩尔折射率: 71.1175 cm^3
• 极化性: 27.126837 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.11
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 2