9-(5-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 722264
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cc(C)cc2)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H21N5O2/c1-11-2-3-13-12(10-11)14(21-20-13)15(23)22-8-4-17(5-9-22)16(24)18-6-7-19-17/h2-3,10,19H,4-9H2,1H3,(H,18,24)(H,20,21)
• InChIKey: NRPMIHZGXQFQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(5-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(5-methyl-1H-indazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.38945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6032323
• LogD (pH = 7.4): -0.12232592
• Log P: 0.08866899
• Molar Refractivity: 90.6448 cm^3
• Polarizability: 35.259716 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.01
• LOG S: -2.04
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1