3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 467514
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1(C(=O)c2cc([nH]n2)N)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C20H25N5O/c1-12-2-4-13(5-3-12)15-11-25(20(26)16-10-17(21)23-22-16)18-14-6-8-24(9-7-14)19(15)18/h2-5,10,14-15,18-19H,6-9,11H2,1H3,(H3,21,22,23)/t15-,18-,19-/m1/s1
• InChIKey: JGKJLJUNHBGJDS-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6392975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94038403
• LogD (pH = 7.4): 0.8333191
• Log P: 1.6720374
• Molar Refractivity: 102.2884 cm^3
• Polarizability: 38.386383 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: 1.02
• LOG S: -2.63
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2