6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 607678
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c12c(CN(C2)c2nc(C(=O)N(C)C)cnc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C19H19FN6O/c1-24(2)19(27)16-8-21-9-18(23-16)25-11-14-7-22-26(17(14)12-25)10-13-3-5-15(20)6-4-13/h3-9H,10-12H2,1-2H3
• InChIKey: ARLXEATZNMLEMM-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-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6149325
• LogD (pH = 7.4): 1.6149812
• Log P: 1.6149818
• 摩尔折射率: 111.7632 cm^3
• 极化性: 36.611736 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4