1-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-ethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 510618
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(cn(nc1)CC)NC(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C18H24ClN5O/c1-2-24-13-16(11-21-24)22-18(25)20-12-17(23-9-3-4-10-23)14-5-7-15(19)8-6-14/h5-8,11,13,17H,2-4,9-10,12H2,1H3,(H2,20,22,25)
• InChIKey: OHOVVMILSKLQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-ethyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-ethylpyrazol-4-yl)urea
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-(1-ethyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.408411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.696963
• LogD (pH = 7.4): 2.3384886
• Log P: 2.6984816
• Molar Refractivity: 112.7941 cm^3
• Polarizability: 38.22529 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: 2.99
• LOG S: -4.39
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6