4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 643493
• Molecular Formular: C20H22N8O
• Molecular Mass: 390.44168
• Monoisotopic Mass: 390.19165736
• SMILES: c1(n2c(nn1)CCCCC2)Cn1nnc(c2c(n3nccc3)ccc(c2)OC)c1
• Canonical SMILES: COc1ccc(c(c1)c1nnn(c1)Cc1nnc2n1CCCCC2)n1cccn1
• InChI: InChI=1S/C20H22N8O/c1-29-15-7-8-18(28-11-5-9-21-28)16(12-15)17-13-26(25-22-17)14-20-24-23-19-6-3-2-4-10-27(19)20/h5,7-9,11-13H,2-4,6,10,14H2,1H3
• InChIKey: KMQLUBRPYFYVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-({4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.162062
• LogD (pH = 7.4): 2.1630394
• Log P: 2.1630518
• Molar Refractivity: 121.4528 cm^3
• Polarizability: 42.41927 Å^3
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.8
• LOG S: -3.58
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 5