3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 347175
• Molecular Formular: C16H27ClN4
• Molecular Mass: 310.86538
• Monoisotopic Mass: 310.19242456
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)CCNCC2)Cl)C
• InChI: InChI=1S/C16H27ClN4/c1-3-14-13(15(17)20(2)19-14)12-21-10-6-16(7-11-21)4-8-18-9-5-16/h18H,3-12H2,1-2H3
• InChIKey: VNFPHQBPLYKXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.228039
• LogD (pH = 7.4): -1.9892527
• Log P: 1.7909521
• Molar Refractivity: 99.9243 cm^3
• Polarizability: 34.409973 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -2.35
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3