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

• ChemBase编号: 401069
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(CN(C2)c2ncc(C(=O)N(CC)C)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN5O/c1-3-25(2)21(28)16-6-9-20(23-10-16)26-13-17-11-24-27(19(17)14-26)12-15-4-7-18(22)8-5-15/h4-11H,3,12-14H2,1-2H3
• InChIKey: XBJGCAASJXQDHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.733928
• LogD (pH = 7.4): 2.802656
• Log P: 2.8036118
• 摩尔折射率: 119.0407 cm^3
• 极化性: 39.302776 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5