2-{5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 553407
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-2-3-15(24-10)12-6-13(19-18-12)16(23)20-8-11-7-17-21(4-5-22)14(11)9-20/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,18,19)
• InChIKey: GYFCMWHACNXFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 8.953568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0847628
• LogD (pH = 7.4): 1.0732901
• Log P: 1.0849675
• 摩尔折射率: 103.4455 cm^3
• 极化性: 34.957165 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.37
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4