N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 528109
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H26N4O2S/c1-13-8-9-18(27-13)16-11-17(23-22-16)20(26)21-14-10-19(25)24(12-14)15-6-4-2-3-5-7-15/h8-9,11,14-15H,2-7,10,12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: WRGAWLRISBNAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.989336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2151766
• LogD (pH = 7.4): 3.2045531
• Log P: 3.2153187
• 摩尔折射率: 106.0244 cm^3
• 极化性: 41.368145 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4