3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase ID: 560363
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: C(=O)(Nc1ccc(Cc2nnc([nH]2)C)cc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H25N7O/c1-14-21-18(24-23-14)11-15-6-8-17(9-7-15)22-19(27)25(2)10-4-5-16-12-20-26(3)13-16/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: IGGSHGBVIQAQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC Traditional name: 3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• Synonyms: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2088792
• LogD (pH = 7.4): 1.2117801
• Log P: 1.2118734
• Molar Refractivity: 119.0374 cm^3
• Polarizability: 39.09349 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.42
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7