1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase ID: 435677
• Molecular Formular: C17H21N9O
• Molecular Mass: 367.40834
• Monoisotopic Mass: 367.18690634
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCc2n3c(nn2)CCCC3)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H21N9O/c1-11-6-7-12(16-22-24-25(2)23-16)9-13(11)19-17(27)18-10-15-21-20-14-5-3-4-8-26(14)15/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,27)
• InChIKey: LIRREZDRZMVGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC Traditional name: 1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• Synonyms: N-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364702
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6823353
• LogD (pH = 7.4): 1.6827121
• Log P: 1.6827173
• Molar Refractivity: 126.0581 cm^3
• Polarizability: 37.25571 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 4