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

• ChemBase ID: 489252
• Molecular Formular: C13H21N7O
• Molecular Mass: 291.35214
• Monoisotopic Mass: 291.18075833
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C(C)C)C)NCc1cn(nc1C)C
• InChI: InChI=1S/C13H21N7O/c1-8(2)20-10(4)15-12(18-20)16-13(21)14-6-11-7-19(5)17-9(11)3/h7-8H,6H2,1-5H3,(H2,14,16,18,21)
• InChIKey: NHQHKPZHBZUWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.68259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70065594
• LogD (pH = 7.4): 0.70133376
• Log P: 0.7013642
• Molar Refractivity: 104.2335 cm^3
• Polarizability: 29.4638 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.12
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4