N-(1-{4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase编号: 475395
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCN(C(=O)c3sccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C24H25N5O4S/c30-22(18-7-12-33-16-18)26-19-14-25-29(15-19)20-5-3-17(4-6-20)23(31)27-8-10-28(11-9-27)24(32)21-2-1-13-34-21/h1-6,13-15,18H,7-12,16H2,(H,26,30)
• InChIKey: NZKNKLWMIKCIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• 别名: N-[1-(4-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5681722
• LogD (pH = 7.4): 1.5681574
• Log P: 1.5681814
• 摩尔折射率: 130.0319 cm^3
• 极化性: 48.40431 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: 1.52
• LOG S: -5.47
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5