2-ethyl-7-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane

• ChemBase ID: 829111
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CC2(CN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-24-8-5-20(13-24)6-9-26(14-20)19(27)17-11-16(22-23-17)12-25-10-7-21-18(25)15(2)3/h7,10-11,15H,4-6,8-9,12-14H2,1-3H3,(H,22,23)
• InChIKey: SEOVKYYLIPOYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane
• IUPAC Traditional name: 2-ethyl-7-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2,7-diazaspiro[4.4]nonane
• Synonyms: 2-ethyl-7-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2,7-diazaspiro[4.4]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6950593
• LogD (pH = 7.4): -0.36713317
• Log P: 1.0311855
• Molar Refractivity: 107.1581 cm^3
• Polarizability: 40.24263 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -3.84
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3