1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 318144
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C(=O)(Nc1c(c(c2c(c1)[nH]cn2)C)C)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc2[nH]cnc2c(c1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-13(2)17-16(19-11-20-17)7-15(12)22-18(25)24(5-6-26-4)10-14-8-21-23(3)9-14/h7-9,11H,5-6,10H2,1-4H3,(H,19,20)(H,22,25)
• InChIKey: AWDOAXMUDYVOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• Synonyms: N'-(4,5-dimethyl-1H-benzimidazol-6-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.585243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98903596
• LogD (pH = 7.4): 1.6851245
• Log P: 1.7432214
• Molar Refractivity: 112.9435 cm^3
• Polarizability: 38.562813 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.47
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6