3-(1H-indazol-5-yl)-1-[2-(3-methoxy-4-propoxyphenyl)ethyl]urea

• ChemBase ID: 825487
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1[nH]c2c(cc(NC(=O)NCCc3cc(c(cc3)OCCC)OC)cc2)c1
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-3-10-27-18-7-4-14(11-19(18)26-2)8-9-21-20(25)23-16-5-6-17-15(12-16)13-22-24-17/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,24)(H2,21,23,25)
• InChIKey: UUEKGLLOMDPQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-5-yl)-1-[2-(3-methoxy-4-propoxyphenyl)ethyl]urea
• IUPAC Traditional name: 3-(1H-indazol-5-yl)-1-[2-(3-methoxy-4-propoxyphenyl)ethyl]urea
• Synonyms: N-1H-indazol-5-yl-N'-[2-(3-methoxy-4-propoxyphenyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.128153
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.001249
• LogD (pH = 7.4): 3.0012627
• Log P: 3.0012708
• Molar Refractivity: 106.0761 cm^3
• Polarizability: 40.8049 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.7
• LOG S: -5.05
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 8