(1S,3R)-3-amino-N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]cyclopentane-1-carboxamide

• ChemBase ID: 759154
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(c(n(nc1C)CCO)C)NC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: OCCn1nc(c(c1C)NC(=O)[C@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C13H22N4O2/c1-8-12(9(2)17(16-8)5-6-18)15-13(19)10-3-4-11(14)7-10/h10-11,18H,3-7,14H2,1-2H3,(H,15,19)/t10-,11+/m0/s1
• InChIKey: BZRIPTFMPBFOOF-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5701828
• LogD (pH = 7.4): -3.164791
• Log P: -0.68178403
• Molar Refractivity: 85.7861 cm^3
• Polarizability: 27.954311 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.43
• LOG S: -2.09
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4