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

• ChemBase ID: 336687
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N8O/c1-11-19-12(2)24(21-11)8-7-18-16(25)20-15-9-14(22-23(15)3)13-5-4-6-17-10-13/h4-6,9-10H,7-8H2,1-3H3,(H2,18,20,25)
• InChIKey: WLMSNDUMPMSPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2648535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59178376
• LogD (pH = 7.4): 0.61084807
• Log P: 0.61109775
• Molar Refractivity: 116.49 cm^3
• Polarizability: 35.864998 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.06
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5