3-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase ID: 747938
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(cc2)C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H29N5O3/c1-17-8-9-20(18(2)16-17)24(31)29-14-11-19(12-15-29)30-23(10-13-26-30)28-25(32)27-21-6-4-5-7-22(21)33-3/h4-10,13,16,19H,11-12,14-15H2,1-3H3,(H2,27,28,32)
• InChIKey: XCJOWIFGNLKBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• Synonyms: N-{1-[1-(2,4-dimethylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6127899
• LogD (pH = 7.4): 3.612655
• Log P: 3.6128526
• Molar Refractivity: 141.1479 cm^3
• Polarizability: 47.85562 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -7.48
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4