N-(1-{4-[(1,4-dioxan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide

• ChemBase编号: 575836
• 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)c1c(cc(cc1)C)C)c1ccc(C(=O)NCC2OCCOC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C24H26N4O4/c1-16-3-8-22(17(2)11-16)24(30)27-19-12-26-28(14-19)20-6-4-18(5-7-20)23(29)25-13-21-15-31-9-10-32-21/h3-8,11-12,14,21H,9-10,13,15H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: GAUFWFSIFBDUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(1,4-dioxan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(1-{4-[(1,4-dioxan-2-ylmethyl)carbamoyl]phenyl}pyrazol-4-yl)-2,4-dimethylbenzamide
• 别名: N-[1-(4-{[(1,4-dioxan-2-ylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.587482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0463903
• LogD (pH = 7.4): 3.0463994
• Log P: 3.0463994
• 摩尔折射率: 123.7989 cm^3
• 极化性: 46.247368 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.46
• LOG S: -6.05
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6