3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5-methyl-1H-indazole

• ChemBase ID: 620703
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H25N5O2/c1-14-5-6-17-16(12-14)18(23-22-17)20(26)25-8-3-4-15(13-25)19-21-7-9-24(19)10-11-27-2/h5-7,9,12,15H,3-4,8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: DBZNFIADCAMWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5-methyl-1H-indazole
• IUPAC Traditional name: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-5-methyl-1H-indazole
• Synonyms: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.388777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4418685
• LogD (pH = 7.4): 2.0722215
• Log P: 2.1004767
• Molar Refractivity: 104.592 cm^3
• Polarizability: 40.2688 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.31
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5