2-phenoxy-N-{1-[({[4-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 495411
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)COc1ccccc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H22N6O3/c30-22(24-13-18-7-9-20(10-8-18)29-12-4-11-25-29)16-28-15-19(14-26-28)27-23(31)17-32-21-5-2-1-3-6-21/h1-12,14-15H,13,16-17H2,(H,24,30)(H,27,31)
• InChIKey: GXHLIVUWSBTHKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.102747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.860653
• LogD (pH = 7.4): 1.8606454
• Log P: 1.8607281
• 摩尔折射率: 131.5643 cm^3
• 极化性: 45.69313 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.54
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9