4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 767784
• Molecular Formular: C18H30ClN5O
• Molecular Mass: 367.9167
• Monoisotopic Mass: 367.21388829
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)Cl)C
• InChI: InChI=1S/C18H30ClN5O/c1-5-15-14(17(19)23(4)20-15)12-24-11-10-22(3)18(13-24)7-6-16(25)21(2)9-8-18/h5-13H2,1-4H3
• InChIKey: FENBTFILDBXSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1392725
• LogD (pH = 7.4): -0.42162338
• Log P: 0.8566209
• Molar Refractivity: 113.1893 cm^3
• Polarizability: 39.317665 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3