3-(2-ethyl-1H-imidazol-1-yl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one

• ChemBase编号: 695847
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(CN(C2)C(=O)CCn2c(ncc2)CC)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-19-22-8-10-24(19)9-7-20(27)25-13-16-11-23-26(18(16)14-25)12-15-3-5-17(21)6-4-15/h3-6,8,10-11H,2,7,9,12-14H2,1H3
• InChIKey: OEQQPTVJWZERQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
• 别名: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9541913
• LogD (pH = 7.4): 1.7512541
• Log P: 1.9481946
• 摩尔折射率: 112.1538 cm^3
• 极化性: 37.86347 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.97
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6