4-oxo-4-phenyl-N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]butanamide

• ChemBase编号: 449341
• 分子式: C25H23N5O3S
• 平均质量: 473.54682
• 单一同位素质量: 473.15216062
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1scnc1c1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C25H23N5O3S/c31-21(18-7-3-1-4-8-18)11-12-23(32)29-20-13-28-30(15-20)16-24(33)26-14-22-25(27-17-34-22)19-9-5-2-6-10-19/h1-10,13,15,17H,11-12,14,16H2,(H,26,33)(H,29,32)
• InChIKey: BUXYTOXXZINFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-phenyl-N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]butanamide
• IUPAC传统名: 4-oxo-4-phenyl-N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]butanamide
• 别名: 4-oxo-N-[1-(2-oxo-2-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.808554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6613684
• LogD (pH = 7.4): 2.6613991
• Log P: 2.6614158
• 摩尔折射率: 141.7076 cm^3
• 极化性: 50.397057 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -6.86
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 10