9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 498008
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1
• InChI: InChI=1S/C21H30N6O2/c1-2-17-14-18(24-23-17)20(29)26-11-6-21(7-12-26)5-4-19(28)27(15-21)10-3-9-25-13-8-22-16-25/h8,13-14,16H,2-7,9-12,15H2,1H3,(H,23,24)
• InChIKey: FACHUNGSIDXEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-ethyl-2H-pyrazole-3-carbonyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35422778
• LogD (pH = 7.4): 0.108350255
• Log P: 0.17875937
• Molar Refractivity: 111.6811 cm^3
• Polarizability: 41.869064 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -3.09
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 6