(1S,3R)-3-amino-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase ID: 387275
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(c2cc(NC(=O)[C@@H]3C[C@H](N)CC3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)[C@H]1CC[C@H](C1)N)n1cnnc1
• InChI: InChI=1S/C16H21N5O/c1-2-11-4-6-14(21-9-18-19-10-21)8-15(11)20-16(22)12-3-5-13(17)7-12/h4,6,8-10,12-13H,2-3,5,7,17H2,1H3,(H,20,22)/t12-,13+/m0/s1
• InChIKey: KNOAQVCIJKKLJC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.877654
• LogD (pH = 7.4): -1.4732385
• Log P: 1.1469923
• Molar Refractivity: 98.656 cm^3
• Polarizability: 33.17917 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.22
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4