4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide

• ChemBase编号: 572791
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C26H30N4O4/c1-33-17-24(31)29-21-15-28-30(16-21)22-9-5-19(6-10-22)25(32)27-18-26(13-3-4-14-26)20-7-11-23(34-2)12-8-20/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: IMJBWKFJLGPPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 4-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide
• 别名: 4-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.09093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2208076
• LogD (pH = 7.4): 3.2207334
• Log P: 3.2208176
• 摩尔折射率: 131.8115 cm^3
• 极化性: 50.084366 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.82
• LOG S: -6.35
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7