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

• ChemBase编号: 409476
• 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)c2c(ccs2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C23H26N4O3S/c1-16-11-15-31-21(16)23(29)26-13-9-18(10-14-26)27-19(8-12-24-27)25-22(28)20(30-2)17-6-4-3-5-7-17/h3-8,11-12,15,18,20H,9-10,13-14H2,1-2H3,(H,25,28)
• InChIKey: HYLBJGLYMLINDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.024523
• LogD (pH = 7.4): 3.0245898
• Log P: 3.0245929
• 摩尔折射率: 132.2129 cm^3
• 极化性: 45.5013 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5