1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea

• ChemBase ID: 321985
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(NC(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c2c(nn1C)CCC2
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Nc1n(C)nc2c1CCC2)C
• InChI: InChI=1S/C20H24N6O2/c1-24(20(27)22-19-17-8-5-9-18(17)23-25(19)2)12-14-11-21-26(13-14)15-6-4-7-16(10-15)28-3/h4,6-7,10-11,13H,5,8-9,12H2,1-3H3,(H,22,27)
• InChIKey: ZGHNHHCJEFUKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• IUPAC Traditional name: 1-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1-methyl-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3757489
• LogD (pH = 7.4): 2.3761306
• Log P: 2.3761358
• Molar Refractivity: 119.4427 cm^3
• Polarizability: 40.586845 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.67
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5