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

• ChemBase编号: 413161
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cn(nc2)CC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C23H28N6O3/c1-3-28-16-18(15-25-28)23(31)27-13-10-19(11-14-27)29-20(9-12-24-29)26-22(30)21(32-2)17-7-5-4-6-8-17/h4-9,12,15-16,19,21H,3,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: ILVDQHXJYQFBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3828754
• LogD (pH = 7.4): 1.382955
• Log P: 1.382958
• 摩尔折射率: 143.9338 cm^3
• 极化性: 45.494164 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.9
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5