2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 676198
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nc(c(c1C)CC(=O)N1C(c2ncccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-16-19(17(2)26(24-16)18-9-4-3-5-10-18)15-22(27)25-14-8-12-21(25)20-11-6-7-13-23-20/h3-7,9-11,13,21H,8,12,14-15H2,1-2H3
• InChIKey: DAEDAXHRRLYPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8590055
• LogD (pH = 7.4): 2.8739858
• Log P: 2.8741798
• 摩尔折射率: 106.3039 cm^3
• 极化性: 41.16053 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4