N-[1-({[(2,4-dimethoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 480485
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C24H26N4O5/c1-32-20-9-8-18(22(12-20)33-2)13-25-24(31)16-28-15-19(14-26-28)27-23(30)11-10-21(29)17-6-4-3-5-7-17/h3-9,12,14-15H,10-11,13,16H2,1-2H3,(H,25,31)(H,27,30)
• InChIKey: HIRNQYDZCUKFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(2,4-dimethoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-({[(2,4-dimethoxyphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[(2,4-dimethoxybenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.817507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5217481
• LogD (pH = 7.4): 1.5217494
• Log P: 1.5217654
• 摩尔折射率: 134.8773 cm^3
• 极化性: 46.736748 Å^3
• 极化表面积: 111.55 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: 7
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.63
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 9