N-[(1S,2R)-2-carbamoylcyclopentyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 730469
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)N[C@@H]2[C@H](C(=O)N)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c17-10-4-1-3-9(7-10)14-12(8-19-21-14)16(23)20-13-6-2-5-11(13)15(18)22/h1,3-4,7-8,11,13H,2,5-6H2,(H2,18,22)(H,19,21)(H,20,23)/t11-,13+/m1/s1
• InChIKey: AONXHGXCOJBCSI-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-carbamoylcyclopentyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-carbamoylcyclopentyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1S*,2R*)-2-(aminocarbonyl)cyclopentyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671451
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4538829
• LogD (pH = 7.4): 1.4516337
• Log P: 1.453935
• 摩尔折射率: 83.0224 cm^3
• 极化性: 32.137665 Å^3
• 极化表面积: 100.87 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: 3
• Log P: 0.42
• LOG S: -1.87
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 4