1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-1-methylurea

• ChemBase ID: 659689
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1c(C)noc1C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C14H19N5O2/c1-8-13(9(2)21-18-8)15-14(20)19(3)7-11-6-12(17-16-11)10-4-5-10/h6,10H,4-5,7H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: VGGSYRHBBFPLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-1-methylurea
• IUPAC Traditional name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-(dimethyl-1,2-oxazol-4-yl)-1-methylurea
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(3,5-dimethylisoxazol-4-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.707482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75356185
• LogD (pH = 7.4): 0.7534944
• Log P: 0.7536993
• Molar Refractivity: 80.6952 cm^3
• Polarizability: 28.880188 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.87
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4