N-[(1R,3R)-3-aminocyclopentyl]-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 725876
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C15H18N4O/c16-11-6-7-12(8-11)19-15(20)14-13(17-9-18-14)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8,16H2,(H,17,18)(H,19,20)/t11-,12-/m1/s1
• InChIKey: JPTDMYNGQPRFRE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-phenyl-3H-imidazole-4-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-phenyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.39652
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.372383
• LogD (pH = 7.4): -1.8001374
• Log P: 0.17079398
• 摩尔折射率: 77.3262 cm^3
• 极化性: 30.949224 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.56
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3