N-(1-{4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 357891
• 分子式: C26H24ClN5O3
• 平均质量: 489.95346
• 单一同位素质量: 489.15676733
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2CCN(c3cc(ccc3C)Cl)CC2)cc1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1)C
• InChI: InChI=1S/C26H24ClN5O3/c1-18-2-5-21(27)14-24(18)30-9-11-31(12-10-30)26(34)19-3-6-23(7-4-19)32-16-22(15-28-32)29-25(33)20-8-13-35-17-20/h2-8,13-17H,9-12H2,1H3,(H,29,33)
• InChIKey: KJXKTKRFZMHEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.44483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.444803
• LogD (pH = 7.4): 4.444888
• Log P: 4.444893
• 摩尔折射率: 137.733 cm^3
• 极化性: 50.733334 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -7.25
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5