N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 425510
• 分子式: C23H21N5O2S2
• 平均质量: 463.57514
• 单一同位素质量: 463.11366694
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1scnc1c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C23H21N5O2S2/c29-21(24-12-20-23(25-16-32-20)17-7-3-1-4-8-17)14-28-13-18(11-26-28)27-22(30)15-31-19-9-5-2-6-10-19/h1-11,13,16H,12,14-15H2,(H,24,29)(H,27,30)
• InChIKey: GQCYVGYMGCRKPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0737245
• LogD (pH = 7.4): 3.073741
• Log P: 3.0737722
• 摩尔折射率: 139.4026 cm^3
• 极化性: 49.703785 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -7.06
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9