3-cyclobutyl-5-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 734769
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1)C
• InChI: InChI=1S/C16H21N3O2S2/c1-10-8-15(11(2)22-10)23(20,21)19-7-6-14-13(9-19)16(18-17-14)12-4-3-5-12/h8,12H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: BQPIWDZFLKPXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-(2,5-dimethylthiophen-3-ylsulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-[(2,5-dimethyl-3-thienyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.362498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2139463
• LogD (pH = 7.4): 3.2143672
• Log P: 3.2143726
• 摩尔折射率: 93.4169 cm^3
• 极化性: 35.5973 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.93
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2