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

• ChemBase ID: 539173
• Molecular Formular: C14H23N7O
• Molecular Mass: 305.37872
• Monoisotopic Mass: 305.19640839
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(=O)Nc1nc(n(n1)C(C)C)C)C
• InChI: InChI=1S/C14H23N7O/c1-9(2)21-11(4)15-13(18-21)16-14(22)19(5)7-12-8-20(6)17-10(12)3/h8-9H,7H2,1-6H3,(H,16,18,22)
• InChIKey: FLHUNNLCFNRRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.648129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9243344
• LogD (pH = 7.4): 0.92500806
• Log P: 0.92504025
• Molar Refractivity: 109.1302 cm^3
• Polarizability: 31.294771 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.05
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4