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

• ChemBase编号: 528492
• 分子式: C27H24N6O2
• 平均质量: 464.51846
• 单一同位素质量: 464.19607404
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCc2nc3c([nH]2)cccc3)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H24N6O2/c1-17-7-12-22(18(2)13-17)27(35)30-20-14-29-33(16-20)21-10-8-19(9-11-21)26(34)28-15-25-31-23-5-3-4-6-24(23)32-25/h3-14,16H,15H2,1-2H3,(H,28,34)(H,30,35)(H,31,32)
• InChIKey: YHLPKPMNBCDAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.474752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2101655
• LogD (pH = 7.4): 4.3341165
• Log P: 4.336006
• 摩尔折射率: 136.8608 cm^3
• 极化性: 52.138355 Å^3
• 极化表面积: 104.7 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: 3
• Log P: 4.13
• LOG S: -7.7
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6