1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 327061
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCc1n(ncc1)C)C)C
• Canonical SMILES: O=C(Nc1cc2n(C)c(=O)n(c2cc1C)C)NCCc1ccnn1C
• InChI: InChI=1S/C17H22N6O2/c1-11-9-14-15(22(3)17(25)21(14)2)10-13(11)20-16(24)18-7-5-12-6-8-19-23(12)4/h6,8-10H,5,7H2,1-4H3,(H2,18,20,24)
• InChIKey: ALYKMQBRQFOVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0088463
• LogD (pH = 7.4): 1.0089628
• Log P: 1.0089644
• Molar Refractivity: 107.9631 cm^3
• Polarizability: 35.260002 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.8
• Polar Surface Area: 85.88 Å^2
• Rotatable Bonds: 4