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

• ChemBase编号: 610704
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c12c(CN(C(=O)[C@@H](NC(=O)C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: C[C@@H](C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C17H19FN4O2/c1-11(20-12(2)23)17(24)21-9-14-7-19-22(16(14)10-21)8-13-3-5-15(18)6-4-13/h3-7,11H,8-10H2,1-2H3,(H,20,23)/t11-/m0/s1
• InChIKey: CNOHOAMMMBPKBJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-1-methyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.366871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57123303
• LogD (pH = 7.4): 0.5712767
• Log P: 0.57128143
• 摩尔折射率: 98.3338 cm^3
• 极化性: 32.782948 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.5
• LOG S: -2.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4