3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase ID: 852518
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)Nc1ccccc1C
• InChI: InChI=1S/C23H31N5O/c1-18-7-5-6-10-21(18)25-23(29)26-22-11-14-24-28(22)20-12-15-27(16-13-20)17-19-8-3-2-4-9-19/h2-3,5-7,10-11,14,19-20H,4,8-9,12-13,15-17H2,1H3,(H2,25,26,29)
• InChIKey: BMTBLYWIBWNRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.715516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47037962
• LogD (pH = 7.4): 1.3967894
• Log P: 3.8154163
• Molar Refractivity: 131.5634 cm^3
• Polarizability: 44.507004 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -6.29
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5