9-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 739034
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(ncc(c1)CN1CCC2(C(=O)NCCN2)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1NCCNC21CCN(CC2)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)18-3-5-19(6-4-18)26-15-17(13-24-26)14-25-11-7-21(8-12-25)20(27)22-9-10-23-21/h3-6,13,15-16,23H,7-12,14H2,1-2H3,(H,22,27)
• InChIKey: UPIGZTVWIHSDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1587805
• LogD (pH = 7.4): 0.8982625
• Log P: 1.8405674
• Molar Refractivity: 108.1839 cm^3
• Polarizability: 42.233395 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4