methyl 2-(3-{3-[3-(dimethylcarbamoyl)phenyl]phenyl}-1H-pyrazol-1-yl)acetate

• ChemBase编号: 607444
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1n(CC(=O)OC)ccc1c1cc(c2cc(C(=O)N(C)C)ccc2)ccc1
• Canonical SMILES: COC(=O)Cn1ccc(n1)c1cccc(c1)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H21N3O3/c1-23(2)21(26)18-9-5-7-16(13-18)15-6-4-8-17(12-15)19-10-11-24(22-19)14-20(25)27-3/h4-13H,14H2,1-3H3
• InChIKey: BXOQULMQFVXJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{3-[3-(dimethylcarbamoyl)phenyl]phenyl}-1H-pyrazol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{3-[3-(dimethylcarbamoyl)phenyl]phenyl}pyrazol-1-yl)acetate
• 别名: methyl (3-{3'-[(dimethylamino)carbonyl]-3-biphenylyl}-1H-pyrazol-1-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.003185
• LogD (pH = 7.4): 3.0032756
• Log P: 3.0032768
• 摩尔折射率: 114.5873 cm^3
• 极化性: 41.854378 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.13
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6