2,4-dimethyl-N-(1-{4-[(oxan-4-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 462632
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCC2CCOCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C25H28N4O3/c1-17-3-8-23(18(2)13-17)25(31)28-21-15-27-29(16-21)22-6-4-20(5-7-22)24(30)26-14-19-9-11-32-12-10-19/h3-8,13,15-16,19H,9-12,14H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: XYAWDSPBXZPGDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.593001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.673886
• LogD (pH = 7.4): 3.673895
• Log P: 3.6738951
• 摩尔折射率: 127.3042 cm^3
• 极化性: 47.38792 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -6.79
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6