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

• ChemBase ID: 458574
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)O)CC1)Cn1cncc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H20N8O2/c1-23-14(10-24-7-4-18-11-24)21-22-16(23)12-2-5-25(6-3-12)17(27)13-8-20-15(26)9-19-13/h4,7-9,11-12H,2-3,5-6,10H2,1H3,(H,20,26)
• InChIKey: GQCADDQHZQVXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6966305
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5725034
• LogD (pH = 7.4): -1.1098648
• Log P: -1.0469972
• Molar Refractivity: 98.6341 cm^3
• Polarizability: 36.03158 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.85
• LOG S: -1.62
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4