2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3-dihydro-1H-isoindole

• ChemBase编号: 440819
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)Cc2c(C1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O/c1-15-11-16(2)24(22-15)12-17-7-9-18(10-8-17)21(25)23-13-19-5-3-4-6-20(19)14-23/h3-11H,12-14H2,1-2H3
• InChIKey: UUIBTYSFOURTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-1,3-dihydroisoindole
• 别名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}isoindoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2274354
• LogD (pH = 7.4): 3.2301683
• Log P: 3.2302034
• 摩尔折射率: 111.3542 cm^3
• 极化性: 37.390697 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3