N-[(1R,3R)-3-aminocyclopentyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 586189
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H18N4O/c13-7-4-5-8(6-7)14-12(17)11-9-2-1-3-10(9)15-16-11/h7-8H,1-6,13H2,(H,14,17)(H,15,16)/t7-,8-/m1/s1
• InChIKey: IRLHJPCKNQWBFT-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7210984
• LogD (pH = 7.4): -2.1719522
• Log P: 0.29768324
• 摩尔折射率: 65.9578 cm^3
• 极化性: 24.640497 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.65
• LOG S: -1.67
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2