3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 697308
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H19ClN4O2/c1-10-15(17)11(2)21(20-10)6-5-18-16(22)19-14-4-3-12-8-23-9-13(12)7-14/h3-4,7H,5-6,8-9H2,1-2H3,(H2,18,19,22)
• InChIKey: SDYVXHRZSSAMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4470005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8921145
• LogD (pH = 7.4): 1.8926407
• Log P: 1.8926479
• Molar Refractivity: 102.1545 cm^3
• Polarizability: 33.68974 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -4.08
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4