1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 423872
• 分子式: C22H26N6O2S2
• 平均质量: 470.61084
• 单一同位素质量: 470.1558661
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H26N6O2S2/c1-14(29)25-19-5-4-16(32-19)12-27-8-6-18-17(13-27)21(26-28(18)11-15-2-3-15)22(30)24-10-20-23-7-9-31-20/h4-5,7,9,15H,2-3,6,8,10-13H2,1H3,(H,24,30)(H,25,29)
• InChIKey: RUOLFDXKRSNZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[5-(acetylamino)-2-thienyl]methyl}-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.174715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6472763
• LogD (pH = 7.4): 1.7429334
• Log P: 1.8119279
• 摩尔折射率: 137.0201 cm^3
• 极化性: 47.04717 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.59
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8