3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 818468
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N(CCCn2nc(cc2C)C)C)c(cc1)C
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)NC(=O)N(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-13-7-8-17(19-23-22-16(4)28-19)12-18(13)21-20(27)25(5)9-6-10-26-15(3)11-14(2)24-26/h7-8,11-12H,6,9-10H2,1-5H3,(H,21,27)
• InChIKey: ZWNOJAKMDMZJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-methyl-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-N'-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.272424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5848716
• LogD (pH = 7.4): 1.5878918
• Log P: 1.587931
• Molar Refractivity: 132.4992 cm^3
• Polarizability: 40.718945 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.29
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6