4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 478281
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H29N5O2/c1-24-9-7-21(8-10-24)15-26(12-11-25(21)2)20(27)18-14-22-23-19(18)16-5-4-6-17(13-16)28-3/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,23)
• InChIKey: HVGHXSMZUGKVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.616473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.631746
• LogD (pH = 7.4): -0.3619999
• Log P: 1.1133059
• Molar Refractivity: 111.2354 cm^3
• Polarizability: 43.45713 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -3.01
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3