1-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 470077
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1ccc(c3[nH]ncc3)cc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-23-13-10-20-18(26)19(23)7-11-24(12-8-19)17(25)15-4-2-14(3-5-15)16-6-9-21-22-16/h2-6,9H,7-8,10-13H2,1H3,(H,20,26)(H,21,22)
• InChIKey: LPYSYGVCLMOEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1317835
• LogD (pH = 7.4): 0.036660284
• Log P: 0.12079381
• Molar Refractivity: 99.9563 cm^3
• Polarizability: 38.75802 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -2.59
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2