N-(1H-indazol-7-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 691808
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C(=O)(N1CC(CC1)COCCC)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C16H22N4O2/c1-2-8-22-11-12-6-7-20(10-12)16(21)18-14-5-3-4-13-9-17-19-15(13)14/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,17,19)(H,18,21)
• InChIKey: LORBMZRSQJFFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-7-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-7-yl)-3-(propoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: N-1H-indazol-7-yl-3-(propoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.485565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5458997
• LogD (pH = 7.4): 1.5455822
• Log P: 1.5459299
• Molar Refractivity: 87.2725 cm^3
• Polarizability: 33.508156 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.63
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5