1-[(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)methyl]azepane

• ChemBase ID: 505636
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1ccc(CN3CCCCCC3)cc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-13-25(15-20-23-22-17(2)26(16)20)21(27)19-9-7-18(8-10-19)14-24-11-5-3-4-6-12-24/h7-10,16H,3-6,11-15H2,1-2H3
• InChIKey: ICQQQOGLFWONKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)methyl]azepane
• IUPAC Traditional name: 1-[(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)methyl]azepane
• Synonyms: 7-[4-(azepan-1-ylmethyl)benzoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.539558
• LogD (pH = 7.4): -0.17837113
• Log P: 1.8180785
• Molar Refractivity: 109.1133 cm^3
• Polarizability: 40.77081 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.63
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3