1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase ID: 749423
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N(Cc2n(cnn2)CCOC)C)cc1
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-14-11-15(2)26(23-14)17-7-5-16(6-8-17)21-19(27)24(3)12-18-22-20-13-25(18)9-10-28-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,27)
• InChIKey: MRPXJCGLCQQTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methylurea
• Synonyms: N'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6355031
• LogD (pH = 7.4): 0.6369132
• Log P: 0.63693124
• Molar Refractivity: 110.5448 cm^3
• Polarizability: 40.463757 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.95
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 7