N-{1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 444343
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(s1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c1-17-7-8-20(31-17)23(29)26-14-10-18(11-15-26)27-21(9-13-24-27)25-22(28)12-16-30-19-5-3-2-4-6-19/h2-9,13,18H,10-12,14-16H2,1H3,(H,25,28)
• InChIKey: YKGXMLRWHXQVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1485662
• LogD (pH = 7.4): 3.1486394
• Log P: 3.1486406
• 摩尔折射率: 132.0782 cm^3
• 极化性: 45.496532 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -7.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7