3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea

• ChemBase ID: 677939
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1c(noc1CN(C(=O)Nc1c2c(nnc(c2)C)ccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C17H18N6O2/c1-10-8-12-13(4-3-5-14(12)21-20-10)18-17(24)23(2)9-15-19-16(22-25-15)11-6-7-11/h3-5,8,11H,6-7,9H2,1-2H3,(H,18,24)
• InChIKey: YYFMAAMAMAHTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea
• IUPAC Traditional name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-(3-methylcinnolin-5-yl)urea
• Synonyms: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(3-methylcinnolin-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.511521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6602943
• LogD (pH = 7.4): 1.6631392
• Log P: 1.6631789
• Molar Refractivity: 94.3465 cm^3
• Polarizability: 35.113277 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -2.82
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4