N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide

• ChemBase编号: 458946
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H25N5O5/c1-16-20(7-12-33-16)22(30)25-18-13-24-28(14-18)15-21(29)26-8-10-27(11-9-26)23(31)17-3-5-19(32-2)6-4-17/h3-7,12-14H,8-11,15H2,1-2H3,(H,25,30)
• InChIKey: GIFFITJBIOVMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-methylfuran-3-carboxamide
• 别名: N-(1-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.985253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72169036
• LogD (pH = 7.4): 0.72170615
• Log P: 0.72170746
• 摩尔折射率: 133.3132 cm^3
• 极化性: 44.9479 Å^3
• 极化表面积: 109.91 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.88
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 5