N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 452276
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H21N3O/c22-18(20-17-9-8-12-2-1-3-15(12)17)14-6-4-13(5-7-14)16-10-11-19-21-16/h4-7,10-12,15,17H,1-3,8-9H2,(H,19,21)(H,20,22)/t12-,15-,17-/m0/s1
• InChIKey: BKALFHWQGIUKTD-NUTKFTJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3722093
• LogD (pH = 7.4): 3.3723564
• Log P: 3.3723583
• Molar Refractivity: 86.7169 cm^3
• Polarizability: 34.20581 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -4.11
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3