(4S)-4-acetamido-5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-oxopentanamide

• ChemBase编号: 339859
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: c12c(CN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)CCC(=O)N
• InChI: InChI=1S/C19H22FN5O3/c1-12(26)23-16(6-7-18(21)27)19(28)24-10-14-8-22-25(17(14)11-24)9-13-2-4-15(20)5-3-13/h2-5,8,16H,6-7,9-11H2,1H3,(H2,21,27)(H,23,26)/t16-/m0/s1
• InChIKey: OKDGZKFJXZFWIX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-oxopentanamide
• IUPAC传统名: (4S)-4-acetamido-5-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-5-oxopentanamide
• 别名: (4S)-4-(acetylamino)-5-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.296221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5888604
• LogD (pH = 7.4): -0.58881736
• Log P: -0.5888119
• 摩尔折射率: 110.9464 cm^3
• 极化性: 37.72508 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 7