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

• ChemBase ID: 470878
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n12c(nnc1CCCC2)CNC(=O)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H22N6O2/c27-20(22-13-19-25-24-18-6-2-4-12-26(18)19)23-15-7-9-17(10-8-15)28-14-16-5-1-3-11-21-16/h1,3,5,7-11H,2,4,6,12-14H2,(H2,22,23,27)
• InChIKey: LWPRSCCWDMQSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2604616
• LogD (pH = 7.4): 1.2686133
• Log P: 1.2687184
• Molar Refractivity: 106.8354 cm^3
• Polarizability: 39.5754 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -1.45
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6