N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase ID: 731160
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: n1c(n[nH]c1CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2)Cl
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H19ClN4O/c14-13-16-11(17-18-13)6-7-12(19)15-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1
• InChIKey: YIQUKHWLSLBAIJ-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propanamide
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8510935
• LogD (pH = 7.4): 1.8091075
• Log P: 1.851658
• Molar Refractivity: 74.7032 cm^3
• Polarizability: 28.328054 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.01
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4