1-[3-(1,3-benzoxazol-2-yl)propyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 388464
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-23-16(11-14(22-23)12-8-9-12)21-18(24)19-10-4-7-17-20-13-5-2-3-6-15(13)25-17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H2,19,21,24)
• InChIKey: DZTXLWUALRPYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzoxazol-2-yl)propyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[3-(1,3-benzoxazol-2-yl)propyl]-3-(5-cyclopropyl-2-methylpyrazol-3-yl)urea
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1990185
• LogD (pH = 7.4): 2.1993327
• Log P: 2.1993372
• Molar Refractivity: 104.7009 cm^3
• Polarizability: 36.406086 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.16
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6