N-{1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 352322
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-13-12-20-22-16(13)14-7-9-23(10-8-14)18(25)19(2,3)21-17(24)15-6-5-11-26-15/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,20,22)(H,21,24)
• InChIKey: KRMFSCBUYUVHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4556394
• LogD (pH = 7.4): 2.4557753
• Log P: 2.4557772
• 摩尔折射率: 103.9001 cm^3
• 极化性: 38.922527 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.68
• LOG S: -4.22
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5