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

• ChemBase编号: 740979
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Cn2c(ncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-12-16(2)25(22-15)18-8-10-23(13-18)19(26)14-24-11-9-21-20(24)17-6-4-3-5-7-17/h3-7,9,11-12,18H,8,10,13-14H2,1-2H3
• InChIKey: HKMRQLIMNNIYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 3,5-dimethyl-1-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1652032
• LogD (pH = 7.4): 1.7116103
• Log P: 1.7303293
• 摩尔折射率: 122.0115 cm^3
• 极化性: 38.860313 Å^3
• 极化表面积: 55.95 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: 2.12
• LOG S: -3.56
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4