3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 428389
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC3(C(=O)NCCCN3C)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C22H31N5O/c1-17-14-18(2)27(24-17)20-7-4-6-19(15-20)16-26-12-8-22(9-13-26)21(28)23-10-5-11-25(22)3/h4,6-7,14-15H,5,8-13,16H2,1-3H3,(H,23,28)
• InChIKey: IPGJIGYFWCQZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8853884
• LogD (pH = 7.4): -0.34421352
• Log P: 1.3694974
• Molar Refractivity: 113.8944 cm^3
• Polarizability: 43.997826 Å^3
• Polar Surface Area: 53.4 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: 2.05
• LOG S: -3.73
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3