N-[(1R,3R)-3-aminocyclopentyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 617884
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C16H20N4O/c1-10-3-2-4-11(7-10)15-14(9-18-20-15)16(21)19-13-6-5-12(17)8-13/h2-4,7,9,12-13H,5-6,8,17H2,1H3,(H,18,20)(H,19,21)/t12-,13-/m1/s1
• InChIKey: LRNLQPORKPRXLR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.980227
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3322408
• LogD (pH = 7.4): -0.78288263
• Log P: 1.171881
• 摩尔折射率: 83.2225 cm^3
• 极化性: 32.704193 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: 1.25
• LOG S: -2.34
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3