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

• ChemBase ID: 430306
• Molecular Formular: C20H27N5O3S
• Molecular Mass: 417.52508
• Monoisotopic Mass: 417.18346075
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C20H27N5O3S/c1-28-17-6-4-3-5-16(17)22-20(27)23-18-7-11-21-25(18)15-8-12-24(13-9-15)19(26)10-14-29-2/h3-7,11,15H,8-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: PKKGZEVVNWIXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.789916
• LogD (pH = 7.4): 1.7897811
• Log P: 1.7899787
• Molar Refractivity: 127.4762 cm^3
• Polarizability: 43.556004 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -5.71
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5