6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 352857
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c12c(CN(C2)c2ncc(C(=O)N(C)C)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C20H20FN5O/c1-24(2)20(27)15-5-8-19(22-9-15)25-12-16-10-23-26(18(16)13-25)11-14-3-6-17(21)7-4-14/h3-10H,11-13H2,1-2H3
• InChIKey: LFYJZGDKMAKECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3769205
• LogD (pH = 7.4): 2.445845
• Log P: 2.4468038
• 摩尔折射率: 114.2921 cm^3
• 极化性: 37.467293 Å^3
• 极化表面积: 54.26 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: 0.79
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4