N-[(1R,3R)-3-aminocyclopentyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 494609
• 分子式: C10H13F3N4O
• 平均质量: 262.2316296
• 单一同位素质量: 262.10414572
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O/c11-10(12,13)8-4-7(16-17-8)9(18)15-6-2-1-5(14)3-6/h4-6H,1-3,14H2,(H,15,18)(H,16,17)/t5-,6-/m1/s1
• InChIKey: HOUHNWYVGIGPQS-PHDIDXHHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.355657
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.678335
• LogD (pH = 7.4): -1.9094414
• Log P: -1.075406
• 摩尔折射率: 58.8963 cm^3
• 极化性: 21.333925 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: -0.31
• LOG S: -2.16
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2