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

• ChemBase ID: 405192
• Molecular Formular: C23H32N6O3
• Molecular Mass: 440.53858
• Monoisotopic Mass: 440.25358891
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2N(C)CCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C23H32N6O3/c1-27-14-6-5-8-19(27)22(30)28-15-11-17(12-16-28)29-21(10-13-24-29)26-23(31)25-18-7-3-4-9-20(18)32-2/h3-4,7,9-10,13,17,19H,5-6,8,11-12,14-16H2,1-2H3,(H2,25,26,31)
• InChIKey: QBVWUFIFXMSEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7219925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74928033
• LogD (pH = 7.4): 1.0106976
• Log P: 1.6856563
• Molar Refractivity: 135.7113 cm^3
• Polarizability: 46.80876 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.0
• LOG S: -4.54
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4