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

• ChemBase编号: 509548
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1ccc(n2ncc(c2)NC(=O)c2c(cc(cc2)C)C)cc1)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C27H29N5O3/c1-17-3-10-24(18(2)11-17)27(35)30-21-14-29-32(16-21)23-6-4-20(5-7-23)26(34)28-13-19-12-25(33)31(15-19)22-8-9-22/h3-7,10-11,14,16,19,22H,8-9,12-13,15H2,1-2H3,(H,28,34)(H,30,35)
• InChIKey: CSZALFQTUIEMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[1-(4-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]-2,4-dimethylbenzamide
• 别名: N-{1-[4-({[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.592869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8501585
• LogD (pH = 7.4): 2.8501675
• Log P: 2.8501675
• 摩尔折射率: 136.4167 cm^3
• 极化性: 50.86228 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -6.72
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7