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

• ChemBase ID: 630987
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nnn(c1)CCC)NC(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(C(c1cc([nH]n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H23N7O/c1-4-10-25-12-17(22-23-25)19-18(26)24(3)13(2)15-11-16(21-20-15)14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3,(H,19,26)(H,20,21)
• InChIKey: AGLLECAGGBPHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.764577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0916092
• LogD (pH = 7.4): 3.091475
• Log P: 3.0916545
• Molar Refractivity: 113.523 cm^3
• Polarizability: 38.744648 Å^3
• Polar Surface Area: 91.73 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: 1.54
• LOG S: -3.09
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6