1-(2-hydroxyethyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 424859
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c12c(NC(=O)N3Cc4c(C3)cnn4CCO)c(ccc1nsn2)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C15H16N6O2S/c1-9-2-3-11-14(19-24-18-11)13(9)17-15(23)20-7-10-6-16-21(4-5-22)12(10)8-20/h2-3,6,22H,4-5,7-8H2,1H3,(H,17,23)
• InChIKey: HOHSIXSSKCNMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.390613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1152211
• LogD (pH = 7.4): 1.11523
• Log P: 1.1152728
• 摩尔折射率: 103.1551 cm^3
• 极化性: 34.355865 Å^3
• 极化表面积: 96.17 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: 2
• Log P: -0.16
• LOG S: -2.88
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3