3-(1-propyl-1H-1,2,3,4-tetrazol-5-yl)-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 590877
• Molecular Formular: C10H17N9O
• Molecular Mass: 279.30168
• Monoisotopic Mass: 279.15560621
• SMILES: c1(n(nnn1)CCC)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CCCn1nnnc1NC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C10H17N9O/c1-3-4-19-9(15-16-17-19)14-10(20)13-8(2)5-18-7-11-6-12-18/h6-8H,3-5H2,1-2H3,(H2,13,14,15,17,20)
• InChIKey: OLJMDIBGJHPOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0033205533
• LogD (pH = 7.4): -0.0126258135
• Log P: 0.0037692727
• Molar Refractivity: 97.3022 cm^3
• Polarizability: 26.22759 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.78
• LOG S: -1.91
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6