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

• ChemBase ID: 586862
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H27N5O/c22-20-18(16-4-2-1-3-5-16)19(23-24-20)21(27)26-12-15-8-9-17(13-26)25(11-15)10-14-6-7-14/h1-5,14-15,17H,6-13H2,(H3,22,23,24)/t15-,17-/m1/s1
• InChIKey: WFNZOITYYSJGGU-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.258524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1491275
• LogD (pH = 7.4): 0.43001777
• Log P: 2.0666459
• Molar Refractivity: 107.1486 cm^3
• Polarizability: 41.666767 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.28
• LOG S: -2.96
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4