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

• ChemBase编号: 364354
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c12c(CN(C2)c2cc(C(=O)NCC)ccn2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O/c1-2-22-20(27)15-7-8-23-19(9-15)25-12-16-10-24-26(18(16)13-25)11-14-3-5-17(21)6-4-14/h3-10H,2,11-13H2,1H3,(H,22,27)
• InChIKey: RXXSDVHYEWBGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-4-carboxamide
• 别名: N-ethyl-2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.306589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5310924
• LogD (pH = 7.4): 2.579283
• Log P: 2.5799358
• 摩尔折射率: 114.144 cm^3
• 极化性: 37.46771 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.48
• LOG S: -2.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5