N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase编号: 711451
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CCOc1ccccc1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H27N5O4/c31-23(12-14-34-22-5-2-1-3-6-22)28-20-16-27-29(17-20)18-24(32)26-15-19-8-10-21(11-9-19)30-13-4-7-25(30)33/h1-3,5-6,8-11,16-17H,4,7,12-15,18H2,(H,26,32)(H,28,31)
• InChIKey: QTFQFZVIYGODSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3406845
• LogD (pH = 7.4): 1.340684
• Log P: 1.3407018
• 摩尔折射率: 138.7762 cm^3
• 极化性: 48.309242 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 11.771187
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.55
• LOG S: -5.46
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6