N-[1-(4-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}phenyl)-1H-pyrazol-4-yl]oxolane-3-carboxamide

• ChemBase编号: 573391
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N(Cc2cc(OC)ccc2)C)cc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1)C
• InChI: InChI=1S/C24H26N4O4/c1-27(14-17-4-3-5-22(12-17)31-2)24(30)18-6-8-21(9-7-18)28-15-20(13-25-28)26-23(29)19-10-11-32-16-19/h3-9,12-13,15,19H,10-11,14,16H2,1-2H3,(H,26,29)
• InChIKey: GFZIDLOCOBLPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}phenyl)-1H-pyrazol-4-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[1-(4-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}phenyl)pyrazol-4-yl]oxolane-3-carboxamide
• 别名: N-[1-(4-{[(3-methoxybenzyl)(methyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2939043
• LogD (pH = 7.4): 2.2938895
• Log P: 2.2939136
• 摩尔折射率: 123.226 cm^3
• 极化性: 46.403812 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.15
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6