N-(1-{4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase编号: 367363
• 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)c2ccc(n3ncc(c3)NC(=O)C3COCC3)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(C1COCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C27H29N5O4/c1-18-11-19(2)13-24(12-18)31-9-8-30(16-25(31)33)27(35)20-3-5-23(6-4-20)32-15-22(14-28-32)29-26(34)21-7-10-36-17-21/h3-6,11-15,21H,7-10,16-17H2,1-2H3,(H,29,34)
• InChIKey: VJBZPUJTWMOWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• 别名: N-[1-(4-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.636394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3587718
• LogD (pH = 7.4): 2.3587568
• Log P: 2.3587809
• 摩尔折射率: 137.7414 cm^3
• 极化性: 51.57705 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.39
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5