3-methyl-1-propyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 720223
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)NC2CN(C(=O)c3sccc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-8-22-12-15(13(2)20-22)17(23)19-14-6-4-9-21(11-14)18(24)16-7-5-10-25-16/h5,7,10,12,14H,3-4,6,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: AEAUYUUQIMDHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.585589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9641464
• LogD (pH = 7.4): 1.96428
• Log P: 1.9642819
• 摩尔折射率: 109.8625 cm^3
• 极化性: 36.8058 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5