2-methyl-5-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazine

• ChemBase ID: 830238
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H24N8O/c1-13-10-22-16(11-21-13)19(28)26-7-4-15(5-8-26)18-24-23-17(25(18)3)12-27-9-6-20-14(27)2/h6,9-11,15H,4-5,7-8,12H2,1-3H3
• InChIKey: BMYCTAYXNIJNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-methyl-5-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazine
• Synonyms: 2-methyl-5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0885496
• LogD (pH = 7.4): -1.3057575
• Log P: -1.0834545
• Molar Refractivity: 105.3719 cm^3
• Polarizability: 38.89312 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.96
• LOG S: -2.46
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4