1-ethyl-5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-3-methyl-1H-pyrazole

• ChemBase编号: 349056
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3Cc2ccc(F)cc2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN5O/c1-3-24-17(8-13(2)22-24)19(26)23-11-15-9-21-25(18(15)12-23)10-14-4-6-16(20)7-5-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: HKYNCVFJEURUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-3-methyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-3-methylpyrazole
• 别名: 5-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.7978553
• LogD (pH = 7.4): 1.7980123
• Log P: 1.7980142
• 摩尔折射率: 119.8279 cm^3
• 极化性: 35.740273 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: 0.23
• LOG S: -3.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4