(1S,3R)-3-amino-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 494638
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)[C@@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C15H19N5O/c1-20-9-17-19-14(20)10-3-6-13(7-4-10)18-15(21)11-2-5-12(16)8-11/h3-4,6-7,9,11-12H,2,5,8,16H2,1H3,(H,18,21)/t11-,12+/m0/s1
• InChIKey: HQUAMRVPQNKLDB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.595511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4690342
• LogD (pH = 7.4): -2.064416
• Log P: 0.555814
• 摩尔折射率: 94.0185 cm^3
• 极化性: 31.333359 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.86
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3