N-[1-(4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

• ChemBase编号: 318487
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1ccc(n2ncc(c2)NC(=O)c2c(cc(cc2)C)C)cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C27H30N6O2/c1-17-6-11-25(18(2)12-17)27(35)30-23-14-28-33(16-23)24-9-7-22(8-10-24)26(34)29-20(4)15-32-21(5)13-19(3)31-32/h6-14,16,20H,15H2,1-5H3,(H,29,34)(H,30,35)
• InChIKey: QIMXWCYQXYJCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[1-(4-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl}phenyl)pyrazol-4-yl]-2,4-dimethylbenzamide
• 别名: N-{1-[4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.60412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.226225
• LogD (pH = 7.4): 4.229158
• Log P: 4.2291956
• 摩尔折射率: 151.1631 cm^3
• 极化性: 51.826233 Å^3
• 极化表面积: 93.84 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: 2
• Log P: 3.96
• LOG S: -8.27
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7