3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 703974
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(Cc2cn(nc2)CC)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1nnn(n1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H24N8O2/c1-4-26-13-14(11-19-26)12-25(8-9-28-3)18(27)20-16-7-5-6-15(10-16)17-21-23-24(2)22-17/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,20,27)
• InChIKey: SQXIRCZWCVEJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-N'-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044932
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0182083
• LogD (pH = 7.4): 2.0182815
• Log P: 2.0182834
• Molar Refractivity: 141.2774 cm^3
• Polarizability: 39.68959 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.66
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 8