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

• ChemBase编号: 335493
• 分子式: C28H26N4O2
• 平均质量: 450.53164
• 单一同位素质量: 450.20557609
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H26N4O2/c1-18-7-12-26(19(2)13-18)28(34)31-24-16-29-32(17-24)25-10-8-20(9-11-25)27(33)30-23-14-21-5-3-4-6-22(21)15-23/h3-13,16-17,23H,14-15H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: FHAZJMVPGFRLCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6054735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.364889
• LogD (pH = 7.4): 5.364898
• Log P: 5.364898
• 摩尔折射率: 136.3581 cm^3
• 极化性: 50.774513 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.72
• LOG S: -8.4
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5