1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 501349
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-13(14-8-9-14)24-17(10-12-21-24)23-19(25)20-11-4-7-18-22-15-5-2-3-6-16(15)26-18/h2-3,5-6,10,12-14H,4,7-9,11H2,1H3,(H2,20,23,25)
• InChIKey: KEPOGOFYBRGWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(1-cyclopropylethyl)pyrazol-3-yl]urea
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2787616
• LogD (pH = 7.4): 3.2789268
• Log P: 3.2789295
• Molar Refractivity: 113.4766 cm^3
• Polarizability: 40.12249 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -5.04
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7