1-ethyl-5-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 400200
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(n(nc1)CC)C)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H22N4O2S/c1-3-21-12(2)14(10-18-21)16(22)19-13-6-4-8-20(11-13)17(23)15-7-5-9-24-15/h5,7,9-10,13H,3-4,6,8,11H2,1-2H3,(H,19,22)
• InChIKey: OTVJLSZPVUDENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.858896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.509906
• LogD (pH = 7.4): 1.50995
• Log P: 1.5099508
• 摩尔折射率: 105.8967 cm^3
• 极化性: 34.97553 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4