N-[(1S,2R)-2-aminocyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 535931
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@@H]1[C@@H](CC1)N)CCCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C14H22N4O/c15-10-5-6-13(10)16-14(19)8-7-12-9-3-1-2-4-11(9)17-18-12/h10,13H,1-8,15H2,(H,16,19)(H,17,18)/t10-,13+/m1/s1
• InChIKey: OCNXPAFQXWBMMQ-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229657
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3601608
• LogD (pH = 7.4): -1.2226646
• Log P: 0.5950918
• Molar Refractivity: 74.294 cm^3
• Polarizability: 28.516214 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.27
• LOG S: -2.65
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4