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

• ChemBase编号: 715269
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: n1c(csc1CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCc1scc(n1)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C25H25N5O3S/c31-23(12-14-33-21-9-5-2-6-10-21)28-20-15-27-30(16-20)17-24(32)26-13-11-25-29-22(18-34-25)19-7-3-1-4-8-19/h1-10,15-16,18H,11-14,17H2,(H,26,32)(H,28,31)
• InChIKey: ALDQXEVCLKVXSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0139167
• LogD (pH = 7.4): 3.0139518
• Log P: 3.0139701
• 摩尔折射率: 141.901 cm^3
• 极化性: 51.020844 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.62
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11