1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]urea

• ChemBase ID: 560623
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1cc(nn1C)C(C)(C)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H26N6O2/c1-19(2,3)15-10-16(25(6)22-15)21-17(26)20-11-12-7-8-13-14(9-12)24(5)18(27)23(13)4/h7-10H,11H2,1-6H3,(H2,20,21,26)
• InChIKey: VRTDTVLBLWBLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.535499
• LogD (pH = 7.4): 2.535776
• Log P: 2.5357797
• Molar Refractivity: 115.7262 cm^3
• Polarizability: 38.92671 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: 2.44
• LOG S: -3.98
• Polar Surface Area: 85.88 Å^2
• Rotatable Bonds: 4