3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 615797
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1[nH]c(c(c1C)CCNC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCCC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N5O2/c1-14-18(15(2)24-23-14)10-11-21-20(27)22-17-8-6-16(7-9-17)19(26)25-12-4-3-5-13-25/h6-9H,3-5,10-13H2,1-2H3,(H,23,24)(H2,21,22,27)
• InChIKey: VBVDSPFXTXHUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9752035
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8943018
• LogD (pH = 7.4): 1.8976511
• Log P: 1.8976951
• Molar Refractivity: 108.3044 cm^3
• Polarizability: 39.431446 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.97
• LOG S: -3.58
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5