N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase编号: 439011
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)CN(C(=O)Cn2ncc(c2)NC(=O)CCC(=O)c2ccccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-19-12-20(2)14-23(13-19)32-11-10-30(17-27(32)36)26(35)18-31-16-22(15-28-31)29-25(34)9-8-24(33)21-6-4-3-5-7-21/h3-7,12-16H,8-11,17-18H2,1-2H3,(H,29,34)
• InChIKey: WNCFBSKRIUKQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9679626
• LogD (pH = 7.4): 1.9679639
• Log P: 1.96798
• 摩尔折射率: 147.8262 cm^3
• 极化性: 51.216164 Å^3
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.83
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 8