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

• ChemBase ID: 631741
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cncn1
• InChI: InChI=1S/C17H20N8O/c1-23-15(10-25-12-19-11-20-25)21-22-16(23)13-4-7-24(8-5-13)17(26)14-3-2-6-18-9-14/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3
• InChIKey: RPRKELKQPRJXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.87525284
• LogD (pH = 7.4): -0.8700003
• Log P: -0.8699329
• Molar Refractivity: 109.0946 cm^3
• Polarizability: 35.37516 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: -1.75
• LOG S: -1.58
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4