3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 383394
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C18H23N5O/c1-22-9-12-7-8-14(22)11-23(10-12)18(24)16-15(17(19)21-20-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H3,19,20,21)/t12-,14-/m0/s1
• InChIKey: WHFSFULFJSWKRQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 3-{[(1S*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4-phenyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.258316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4460057
• LogD (pH = 7.4): 0.32483098
• Log P: 1.2860687
• Molar Refractivity: 95.2066 cm^3
• Polarizability: 36.86784 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -1.9
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2