7-methyl-3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 522498
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)12-15-13-16(23(4)21-15)17(25)24-10-6-19(7-11-24)18(26)20-8-5-9-22(19)3/h13-14H,5-12H2,1-4H3,(H,20,26)
• InChIKey: KRPGXHCIOPZIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0035374
• LogD (pH = 7.4): -0.286015
• Log P: 0.22069803
• Molar Refractivity: 113.2695 cm^3
• Polarizability: 38.735268 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.74
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3