2-(5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole

• ChemBase编号: 577133
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(n[nH]c2CCN(C(=O)c2sc(c3ncc[nH]3)cc2)C1)C1CCC1
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H19N5OS/c24-18(15-5-4-14(25-15)17-19-7-8-20-17)23-9-6-13-12(10-23)16(22-21-13)11-2-1-3-11/h4-5,7-8,11H,1-3,6,9-10H2,(H,19,20)(H,21,22)
• InChIKey: HNEFUGWPQIKMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• IUPAC传统名: 2-(5-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)-1H-imidazole
• 别名: 3-cyclobutyl-5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.749762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8928502
• LogD (pH = 7.4): 2.1964536
• Log P: 2.2027063
• 摩尔折射率: 107.8494 cm^3
• 极化性: 36.695362 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.0
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3