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

• ChemBase编号: 760888
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(n2cncc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)n1ccnc1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15-19(16(2)25(22-15)17-6-4-3-5-7-17)12-20(26)23-10-8-18(13-23)24-11-9-21-14-24/h3-7,9,11,14,18H,8,10,12-13H2,1-2H3
• InChIKey: OBJYILJBUYTGPY-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-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(imidazol-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-{2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99418855
• LogD (pH = 7.4): 1.4596775
• Log P: 1.5232824
• 摩尔折射率: 101.5912 cm^3
• 极化性: 38.86342 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: 2.72
• LOG S: -4.07
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4