(1S,3R)-3-amino-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 456314
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1(nccc1)c1ccc(CNC(=O)[C@@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H20N4O/c17-14-5-4-13(10-14)16(21)18-11-12-2-6-15(7-3-12)20-9-1-8-19-20/h1-3,6-9,13-14H,4-5,10-11,17H2,(H,18,21)/t13-,14+/m0/s1
• InChIKey: KFNDATYTXGXVQM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[4-(pyrazol-1-yl)phenyl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[4-(1H-pyrazol-1-yl)benzyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.543803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8455554
• LogD (pH = 7.4): -1.4412239
• Log P: 1.1790125
• 摩尔折射率: 82.2651 cm^3
• 极化性: 32.30237 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 0.44
• LOG S: -1.65
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4