1-methyl-9-(1-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 683579
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C16H25N5O2/c1-3-9-21-13(4-7-18-21)14(22)20-10-5-16(6-11-20)15(23)17-8-12-19(16)2/h4,7H,3,5-6,8-12H2,1-2H3,(H,17,23)
• InChIKey: HVZQIYKPYGRXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(1-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 1-methyl-9-(2-propylpyrazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 1-methyl-9-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7859102
• LogD (pH = 7.4): -0.60945773
• Log P: -0.52342516
• Molar Refractivity: 99.3087 cm^3
• Polarizability: 33.30742 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.66
• LOG S: -1.42
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3