N-[(3S,4R)-1-(5-methoxy-1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 346034
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C18H24N4O3/c1-4-5-12-9-22(10-16(12)19-11(2)23)18(24)17-14-8-13(25-3)6-7-15(14)20-21-17/h6-8,12,16H,4-5,9-10H2,1-3H3,(H,19,23)(H,20,21)/t12-,16-/m1/s1
• InChIKey: VZIARTGMJGJMLV-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-methoxy-1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-methoxy-1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-methoxy-1H-indazol-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.400383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.160999
• LogD (pH = 7.4): 1.1605816
• Log P: 1.1610048
• Molar Refractivity: 94.6147 cm^3
• Polarizability: 37.059444 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.14
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5