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

• ChemBase ID: 864134
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1ccc(c2n(cnn2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nncn1C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N7O/c1-12-9-13(2)25(23-12)14(3)10-19-18(26)21-16-7-5-15(6-8-16)17-22-20-11-24(17)4/h5-9,11,14H,10H2,1-4H3,(H2,19,21,26)
• InChIKey: HTKXYELUFPXHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.244574
• LogD (pH = 7.4): 1.2476585
• Log P: 1.2476988
• Molar Refractivity: 124.8161 cm^3
• Polarizability: 37.919712 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.85
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5