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

• ChemBase编号: 775535
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-10-14(11-5-3-2-4-6-11)19-20-15(10)16(21)18-13-8-7-12(17)9-13/h2-6,12-13H,7-9,17H2,1H3,(H,18,21)(H,19,20)/t12-,13-/m1/s1
• InChIKey: NODXQXUZPPTYHI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.874079
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4121826
• LogD (pH = 7.4): -0.86183894
• Log P: 1.2436653
• 摩尔折射率: 83.1 cm^3
• 极化性: 32.705387 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: 0.6
• LOG S: -1.79
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3