3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 705538
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)CN1C(=O)N(C2(C1=O)CCNCC2)CCC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-21-11-6-15(20-21)13-22-16(24)18(7-9-19-10-8-18)23(17(22)25)12-5-14(2)3/h6,11,14,19H,4-5,7-10,12-13H2,1-3H3
• InChIKey: ABEBKAHEPDXCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(1-ethylpyrazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1487854
• LogD (pH = 7.4): -1.4510236
• Log P: 1.0705681
• Molar Refractivity: 107.2003 cm^3
• Polarizability: 37.179985 Å^3
• Polar Surface Area: 70.47 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: 1.37
• LOG S: -2.9
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6