(2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

• ChemBase编号: 4790
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(CCNC1=O)c1ccc([C@@H](C(=O)/N=C/2\N=NC(=C2)C2CC2)C)cc1
• Canonical SMILES: O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)/N=C/1\N=NC(=C1)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16-/t11-/m0/s1
• InChIKey: JPAWNIKVRIVDBT-PORMKJMCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
• IUPAC传统名: (2S)-N-[(3Z)-5-cyclopropylpyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
• 别名: (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE

登记号

• PubChem SID: 160968222; 99443608
• PubChem CID: 9601217

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97171414
• LogD (pH = 7.4): 0.97171414
• Log P: 0.97171414
• 摩尔折射率: 93.1419 cm^3
• 极化性: 34.84711 Å^3
• 极化表面积: 86.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.0811205

ALOGPS 2.1

• Log P: 2.24
• LOG S: -3.48
• 溶解度: 1.11e-01 g/l

详细说明

DrugBank - DB07137

Drug information: experimental