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

• ChemBase编号: 329671
• 分子式: C24H23N5O3S
• 平均质量: 461.53612
• 单一同位素质量: 461.15216062
• SMILES: n1c(scc1CNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1csc(n1)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C24H23N5O3S/c30-22(11-12-32-21-9-5-2-6-10-21)27-19-14-26-29(15-19)16-23(31)25-13-20-17-33-24(28-20)18-7-3-1-4-8-18/h1-10,14-15,17H,11-13,16H2,(H,25,31)(H,27,30)
• InChIKey: FFPXKWRWYLGEEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.75011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.776831
• LogD (pH = 7.4): 2.7769375
• Log P: 2.7769573
• 摩尔折射率: 147.6898 cm^3
• 极化性: 48.515564 Å^3
• 极化表面积: 98.14 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: 3.03
• LOG S: -6.15
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10