9-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 556231
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C18H22N6O2/c19-15-13(12-4-2-1-3-5-12)14(22-23-15)16(25)24-10-6-18(7-11-24)17(26)20-8-9-21-18/h1-5,21H,6-11H2,(H,20,26)(H3,19,22,23)
• InChIKey: UKTVQNMFWCQNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.252175
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2279842
• LogD (pH = 7.4): -0.7466205
• Log P: -0.5360399
• Molar Refractivity: 98.3658 cm^3
• Polarizability: 38.07515 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.63
• LOG S: -1.7
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 2