3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 403688
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H23N5O/c19-16-14(13-5-2-1-3-6-13)15(21-22-16)17(24)23-10-4-7-18(12-23)8-9-20-11-18/h1-3,5-6,20H,4,7-12H2,(H3,19,21,22)
• InChIKey: XZCDKKXHYPVLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-{2,7-diazaspiro[4.5]decane-7-carbonyl}-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-4-phenyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.288699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2062354
• LogD (pH = 7.4): -2.0593617
• Log P: 0.80685467
• Molar Refractivity: 94.822 cm^3
• Polarizability: 36.86784 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.04
• LOG S: -2.92
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2