(1S,3R)-3-amino-N-(1H-1,2,3-benzotriazol-4-yl)cyclopentane-1-carboxamide

• ChemBase ID: 732682
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1nc2c(NC(=O)[C@@H]3C[C@H](N)CC3)cccc2[nH]1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C12H15N5O/c13-8-5-4-7(6-8)12(18)14-9-2-1-3-10-11(9)16-17-15-10/h1-3,7-8H,4-6,13H2,(H,14,18)(H,15,16,17)/t7-,8+/m0/s1
• InChIKey: XKTZHACOLBRJIF-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(1H-1,2,3-benzotriazol-4-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(1H-1,2,3-benzotriazol-4-yl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-1H-1,2,3-benzotriazol-4-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.515315
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2983577
• LogD (pH = 7.4): -1.6598258
• Log P: -0.7379273
• Molar Refractivity: 68.8493 cm^3
• Polarizability: 26.813185 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: -2.31
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2