3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 816777
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: n1n(cc(c1)Cl)CCNC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C18H24ClN5O/c19-16-12-21-24(14-16)11-8-20-18(25)22-17-7-3-2-6-15(17)13-23-9-4-1-5-10-23/h2-3,6-7,12,14H,1,4-5,8-11,13H2,(H2,20,22,25)
• InChIKey: ICLWIVLQVDTRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-chloropyrazol-1-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07155466
• LogD (pH = 7.4): 1.6926589
• Log P: 2.7264752
• Molar Refractivity: 112.9763 cm^3
• Polarizability: 38.335228 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.27
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6