N-[1-(4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

• ChemBase编号: 371399
• 分子式: C28H32N6O2
• 平均质量: 484.59268
• 单一同位素质量: 484.25867429
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C28H32N6O2/c1-19-6-11-24(20(2)14-19)27(36)31-22-15-30-34(16-22)23-9-7-21(8-10-23)26(35)32-25(28(3,4)5)17-33-13-12-29-18-33/h6-16,18,25H,17H2,1-5H3,(H,31,36)(H,32,35)
• InChIKey: QYSYIQTZXDVBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[1-(4-{[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}phenyl)pyrazol-4-yl]-2,4-dimethylbenzamide
• 别名: N-{1-[4-({[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.6026745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3096504
• LogD (pH = 7.4): 4.77403
• Log P: 4.8411064
• 摩尔折射率: 143.7637 cm^3
• 极化性: 53.83427 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.34
• LOG S: -7.42
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8